The entries in the table of section 2 display changes applied to the 2005/JUL/93 draft of the Green Book which has been distributed at the Beijing Meeting 2005 (IUPAC GA).. Only those ch[r]
(1)For Peer Review Only
Quantities, Units and Symbols in Physical Chemistry,3rd Edition
Journal: Pure and Applied Chemistry Manuscript ID: PAC-REC-05-11-10
Manuscript Type: Recommendation Date Submitted by the
Author: 10-Nov-2005
Complete List of Authors: Quack, Martin; Eidgenössische Technische Hochschule Zürich, Laboratorium für Physikalische Chemie
(2)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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(3)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(4)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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(5)
For Peer Review Only
IUPAC GB3C 2005/OCT/26
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(6)
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(7)
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(9)
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(10)
For Peer Review Only
IUPAC GB3C 2005/OCT/26
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(11)
For Peer Review Only
IUPAC GB3C 2005/OCT/26
(12)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(13)
For Peer Review Only
IUPAC GB3C 2005/OCT/26
(14)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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(15)For Peer Review Only
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(19)For Peer Review Only
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1,1 = ,1 6, ,1 +0 ,
, /3 /3 ,1 - ,3 <
+/+ %64=3,1 6!
$! ,63 163 <,+/=3 .101!
"# /,11 - 2 , 11
.<#1=
2 < 62=
2 <"1=
1 < 61=
1 X
3
>13 .<#1=
2 < 62=
2 <"1=
2 a
1
13 +?
! ? 0/, - 6Q ,
/,1 11D .<2u=
2 <1g=
4 X
1
1g!
61 !
%! - +1 ! ,1
+ +4 ! <343 +/+*64- ,
- ?+,1 !=
"# 3 >3 >3 3 3 !!! - P - + -
+3 - ,3 - ,3- ++3!
&! - + ;, /3 + - F7
+63 6, -;, ,++1 ,6+3 ,++
+ +- -, ;,! , ,1
1+1/ +!
"# H +3 6, Hm + <
- - =! Cp CV +
+, p1 , V3+ < 6, p
1 V=! + - / / 11 μAr μ<=36,
+ - i + , 4,1611μi3
4 i 6, 61.!
'! - + ! ++ Δ
123 - - 12 < ,,=3
1 + Σ Π - , +1, /3 +!
<"! $ %*# .=3 <#!' ( #( .3 - , /=3 <;, - , =3
! - +01 -, , log </3 6=3
.+3 3 3-3 13 /13 ! +/1 1 +1/
6∇∇∇- /13∇∇∇× - 31∇∇∇·- +161-
! - !/! e - /3 ,1
+ + ;,P-, 1/,-
+1/ 6!
"# ΔH = H(final)−H(initial)P <1pG1t= ,1 - - / - +,P
x ,1 - x! >, - 1+1
+,1 F -, - t / +1
;, F = F0exp(−δt) sin(ωt) δ X < ,D
+G= 1ω /, -;, < ,D 1G=! , -
- + - x3 x3 6, δ -
1 X +1, δt! +1, δt1 ωt
13 6,161/, +<+W = 1
<1W =3+!
(
(20)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(! -,1+4/11;,,65,
< ,/ 11 66= ,1 1/4
! -,1 + ,1 ,/ ,3 6,
/ 6! + Eh < "!*!#3 +!*%=!
43 U3 ,01 ,3 ,3 ,3
,3 /Q1 , - > 1/ /
6!
"# c0 - +1 -/ ,,3 me - 3h -
3 NA L - /1 e - /3 a0
- > 1,3!
U We· U W !&)# '& %"< $=× )
−19
B!
*! F7 ,1 /3 /3 ,3
,! ,1 <,+/=3 - +
;,! 1/ + - ,6, //? ?
161//11+,131/,+,,?61
,3 61 1, +1,!
- ?+,1 1/ ?
?3 !/! O?3 N?3 S?3 P?! H 11
111 1/! -J "K!
"# ?+
??$?++
6<η
4
?#?1++? 3"?1= ,
?<=?ω?+< 3$?+=
? ?/,+
% ?1?" ?
N?6Q1
O?
"H?+
+?#< H=?
*
(21)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(22)For Peer Review Only
IUPAC GB3C 2005/OCT/26
-4/ 11 16- +
;, ,1 ! , ;, 6 -,1
1 J$K J%K!
,/ , - - ;, 1,3
+11 10 - / , 11 +
, - / -4 11 !
6 64 - , ,/ Q
+6! - 11 -6 16 +,
,3 ++ 11/ 1-/,6+ ,++3 ,
,++ ! @ ,65 +6 +-
- + 6/ ;,-/,6+ ,++34, 1,/ 6/,!
1+1 ,1 101! - 11
6,1 +, -, 101!
6/16,65! 0,6/-;,3
116<=36-1036- ,<4,,+
,6,++0.3 "!&3 +!* =31 -! @4
113 ,1 + ;, +63
1 +, +! ,1 +6 - / 12
;,! 10 / + - 10 +,+
+P ,1 /11 ,-, - 10!
;,1+310/ , 1,1
J $K! -, 10 - + ;, + / -,1 J %K
1 + J &K! ;, ,
, <"! )3+!*'=! , - 11131 64
63 +++! ,1 101 <
1- ++= 1!
(23)
For Peer Review Only
IUPAC GB3C 2005/OCT/26
(24)For Peer Review Only
IUPAC GB3C 2005/OCT/26
11 / 11
J$K J%!63K!
, -* % ,
# /
+
1 ρPϑP/ 3
+ + PϑPϕ 3
1
/Q1 !3!i <=
+ W#xY yY/z
/
+6D
/
61
7 3δ
1
1,
1
+ /
/ -
3
2
, '3(v)
3
+/ α3β3 γ3ϑ3ϕ!!! α WsGr 13 #
1/ 3<ω= WAGr
2
3 #
3 1,
+1 W/, "
-;, ν3 ν W G Q3
−1
/, -;, ω ω W#ν
−1
3
−1
#3$
τ3 τ W|1G1 #|
3
/, ω ω W1ϕG1
−1
3
−1
#3%
3 3
.
W1G1
−1
+1 33 03 W||
−1
&
W1G1
−2
'
< = /11 +,1 n13 n ,
+!
,1 -,
Q/!
<#= , <1= 1 <=3 - + / 1 / +3
11! - <!! 1=3 ,11 +
- 11 , -+++3 1-1 / 6!
<"=N ,6- 1<+1= t!
<$= ,Q 6,1- /, -;,!
<%=/, 3ωωω!
<&= +1 -/ 1,1 ,!
<'= -6 ,1!
"
(25)For Peer Review Only
IUPAC GB3C 2005/OCT/26
11 / 11
J$K J%!1K! 11 ;, 6,1, -,1 J$3%!K!
, -* % ,
7/
1,1 μ μ=m1m2/(m1+m2) 7/
131 ρ ρ=m/V 7/
−3
d d=ρ/ρ
◦ −
,- ρ
A3ρ
S ρA=m/A 7/
−2
+0 , v v=V /m= 1/ρ
3 7/
−1
, =m 7/
−1
/, , =× B #
- I, J I =
i
mir2
i 7/
2
"
- W1 G1t=m
3() =×
;,
/ E B
+ / E
3V3 E =−
·1 B $
7 / E
3T3K E
= (1/2)mv 2
B
47 W3A W =
·1 B
+4 P P =· W1WG1t @
/Q1 q <=
/Q1 , p <=
// -, L L(q,q˙) =T(q,q˙)−V(q) B
-, H H(q, p) =
i
piq˙i−L(q,q˙) B
S S =
L1t B %
+, p,(P) p=F/A
−2
,- γ, σ γ =1WG1A
−1
3B
−2
4/ G,(W, P) G=mg
/ G F =Gm1m2/r
2
2 7/
−2
< = , ρ ◦
−=ρ
<23 $ ◦
=!
<#= 6, , ++< #!&3 +!#%=!
<"= / % ;,D Iαα =
imi
βi2+γi23 I
αβ = −
imiαiβi - α = β3
4 α3β3γ +,-x3y3z! ,,16,,+1
6 /!
<$= +7/3 + / 12 + /03 , /
6+1 10 /3 -
Ep(r1, r2) =−
r2
r1
·1
+64 ,++
Ep(r) =−
∞
r
·1
<%= / // -,L34 ;,
p1q−
H1t
< J 'K=!
$
(26)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
σ σ=F/A &
τ τ =F/A &
3 ε, e ε= Δl/l
/
1,, -3 E E=σ/ε &
,/M 1,,
γ γ = Δx/d &3'
1,,3 G G=τ /γ &
,6M1,,
, ϑ ϑ= ΔV /V0 &
6,7
6,7 1,,3 K K=−V0(1pG1V) &
+ 1,,
3 η,(μ) τxz =η(1vxG1z)
1
8,1 ϕ ϕ= 1/η 7/
−1
7 ν ν=η/ρ
2
−1
1 μ,(f) F =μF
,1/ 8, P, P
P =
1EG1t @
,-3
8 ρ ρ=P
/P0
(
6+ α
,(α) α = 1−ρ
*
τ τ =P
/P0
(
1+ δ δ=α
−τ
<&= / ;,!
<'=d 164 1+16Δx!
<(=P0 ,1/ 8,.3P
81 8,.1 P
1 8,.!
<*= 10 + , 12 - ,/ 13
6+- +1 , 1+-!
%
(27)For Peer Review Only
IUPAC GB3C 2005/OCT/26
$
11 / 11
J$K J%!-K!
, -* % ,
, I, i
, , I =
·n
−2
#
/3 Q Q=
I 1t
;,-
/1 ρ ρ=Q/V
−3
,- 1-/ σ σ =Q/A
−2
+ V, φ V =1W/1Q U3B
−1
+ 123 U3ΔV,Δφ U =V2−V1 U
- E, E =
(/Q)·1 U
(Emf, EMK) "
01/ =/Q=−∇∇∇V U
−1
8, =
·eee
n #
1+ ∇∇∇ ·=ρ
−2
+ C C =Q/U U
−1
+ ε =ε
−1
$
ε0 ε0 =μ
−1
0 c− 2
0
−1
%
+- ,,
+ ε
ε=ε/ε0
&
1 +Q3 =−ε0
−2
+Q
< 1+
+,=
,+6 χ
χ=ε−1
+?,+6 χ
(2)
χ
(2) =ε
−1
0 ∂ 2
P/∂E2 B
−1
3U
−1
'
#1 +?,+6 χ
(3)
χ
(3) =ε
−1
0 ∂
3P/∂E3
2
2 B
−2
3 2
U
−2
'
< = , I 6;, A!
<#=eeen1A - < 3+! "=!
<"= -1 6-/113
+ 12 - < $3+!')=!
<$=ε 17 !
<%=c0 +1 - / ,,!
<&=;, 4-11 !
<'= +?,+6 X - ? .+ -
/,1P -1+Q+4-/,1E-01/D
P =ε0[χ(1) E+ (1/2)χ
(2) E
2+ (1/6)χ(3)
E
3+· · ·]
4 χ
(1)
,, ,+6χ
3;, ε −1
- / !
1, +χ
(1)
3χ (2)
1 χ
(3)
- 7#3"1 $3+!
+ 1,<,;,1= - 4, 3χ
(2)
Q6
! ;,Q11,4+Q6
α +?+Q6β Q ,! /, +
&
(28)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
1+ , μμμ =
i
Qi
i (
/ 8,.13 =Q× *
/ 1,
/ 8, =
·n @6 #
/ 01/3 ∇ ×=
−1
/Q/01 /
+6 μ Wμ
−2
3
−1
)
/ μ0 μ0= 4×10
−7
−1
−1
+6 -,,
+6 μ
μ=μ/μ0
/Q =/μ0−
−1
</ 1+
+,=
/ ,+6 χ, κ,(χ
) χ=μ−1
/ ,+6 χ
χ=Vχ
3
−1
/ 1+ , μμμ E=−·
2 3B
−1
R R=U/I Ω #
1, G G= 1/R #
/ δ δ=ϕU −ϕI "
X X= (U/I) sinδ Ω
+13 Z Z WR YX Ω
<+ +1=
13 Y Y = GZ
<+ 1=
,+ B Y W GYB
ρ =ρ Ω $
1, κ, γ, σ =κκκ
−1
$3 %
-?1, L E=−L(1I/1t) 3U
−1
,, 1, M, L12 E1 =−L12(1I2/1t) 3U
−1
/ + =∇∇∇ × @6
−1
/ = × @
−2
&
<'=<,1=1,- ,V , Vm α=ε0χ
V
αm=ε0χ Vm
<
&3+!#$ #!'!#3+!$)=!
<(= @ 1+ +1 - + / Q −Q +1 r3
1 - 1+ 6- / + /! ++
,13 6, 1,/1! 1+ - 1+1
- /!
<*=;, ,1 61 L/ 01M!
< )=μ 17 + !
< = χ
,1 - / ,+63 6, ,1
/ ,+6!
< #= R= (U/I) δ31 G=R/(R
2+X2).
< "=ϕI 1ϕU + -, 1+ 12!
< $=;, + !
< %= /γ 1σ36, κ!
< &=;, /? !
'
(29)For Peer Review Only
IUPAC GB3C 2005/OCT/26
- ;, ,1 ;,, 11
/ 11 J$K! - ;, ,1
01 - ;,, 6 - , +
01! - ,1 +,61 J (KP
+ *3+! %%!
, -* % ,
,+ =−i∇∇∇ B
−1
7 / + T T=−(
2/2m)∇∇∇2
B
+3 H H =T+V B
4-,3 , ψ, φ Hψ =Eψ <
−3/2
= #3"
-,
1/?7 ψ
nlm(r, θ, φ) ψnlm=Rnl(r)Ylm(θ, φ) <
−3/2
= " 4-,
+ Ylm(θ, φ) Ylm=N
l|m|Pl|m|(cosθ)e
imφ
$ -,
+661 P P =ψ
∗ψ
<
−3
= "3%
/1 ρ ρ=−eP <
−3
= "3%3 &
-
+66, =−(i/2m)× <
−2
−1
= "
13 (ψ
∗∇∇∇ψ−ψ∇∇∇ψ∗)
+668,
, =−e <
−2
= "3&
-
/ 1τ 1τ =1# 1/ <=
ij3||1 ij =
ψi∗Aψ j1τ <= '
- +A
.+ , A3A A=
ψ∗Aψ 1τ <= '
- +A
< = LM < ,8.=33 ,1 1/, + - /6 ;,!
10 ++ +3 ∇∇∇ + <
$!#3 +! )'=!
<#=+ 14 ψ-,1-?1+1-, (x, t)1 +?
,1-, ψ(x) +! , - (x, t) =ψ(x).+(−Et/)!
<"= Q1 4-, -/+ ?1 ++++
, / +! , ;,, 43 - +1
- , < "!*! +! *$ '!" <=3 +! $%P - J *K=!
13/3 /, / +11
r/a0,E/Eh3Q/e31 m/me +3 ;, 1!
<$=P
|m|
l 11/1-,-1/l11|m|! N
l|m|Q
!
<%=ψ ∗
+.5,/-ψ! ?Q1n4-,(r1,· · ·, r
n)3
+66 1-
2· · ·
n
∗
1τ2· · ·1τn34 /
1- 6, !
<&=−e /- !
<'= , - + ;, + +!
(
(30)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
5,/ A
†
A†
ij = (Aji)
∗
<= '
- +A
, [A,B]3[A,B]− [A,B] =AB−BA <= ( -A 1B
, [A,B]+ [A,B]+=AB+BA <= (
-A 1B
/, , ++3#!&! +!")
+
+4-, αPβ *
456%) /-)%5*)(' -'032() 27%-' 89:
6 χr
−3/2
" -,
, φi φi =
r
χrcri
−3/2
"3 )
,6 / H
rr3α
r Hrr =
χ∗rHχ r1τ B "3 )3
/ Hrs3 βrs Hrs=
χ∗rHχ s1τ B "3 )3 #
/ + x −x= (α−E)/β "
+ / S
rs3S S
rs =
χ∗rχs1τ )
/1 qr qr=
n i=1
bic2ri $3 %
611 p
rs prs=
n i=1
bicricsi %3 &
<(= , - +1,- + ;, 1$!
<*=+ 4-,- /3 α 1β3101 -
z + - + /, ,3sz3 α|sz|α = +(1/2),β|sz|β =
−(1/2),β|sz|α =α|sz|β = 0 , -. + 4-, -
4 11 F7 α3 β3 γ3 ! 1/ ,
ms3
/ -/14 4!
< )=H - / i j , 63 r
1 s6 6! C73Hrs ?Q - 611
+ - r 1s31 Srs ,1 Q- r=s!
< =L,6/M12 /<4
/ -6 χr 01- ,= -?71,1 64
<4 - 4? +, /=!
< #= + 16 61/ 64 r s!
?61/ 3+1// / 6/ ,-
/- 61/!
< "= + ++ -C7 -+ 5,/11?
63 α - β - 611 + -
P , C7 , -
+ x!
< $=−eqr /r! qr +06,-n
/ r34
qr =n!
< %=bi /,6-4,+/6/εiP-?1/
63bi ,)3 #!
< &=prs 611 64 r s!
*
(31)For Peer Review Only
IUPAC GB3C 2005/OCT/26
$$ 3&323- ('2'%%;-56 +%),;5-&+3+2%&2 <%)= 27%-' 8(03&323-
, ;,, - +1 , < "!*! +! *$
'!"<=3+! $%=! /6-/3/3 3/
1 /, +11 +1/ ,3a03
Eh3me3e1 +! , ;, 13 , ,
-1!
, -* ,
, φ
i(μ) '
, +?6 φi(μ)α(μ)P '
φi(μ)β(μ)
4-, = (n!)
−1/2φ
i(μ) '3 (
- H
μ Hμ=−(1/2)∇2μ−
A
ZA/rμA '3 *
/
?/D
.+,- Hii Hii=
φ∗i(1)H1 φi(1)1τ1 '3 *
4? +,
/D
,6 / Jij Jij =
φ∗i(1)φ∗j(2) 1r
12φi(1)φj(2)1τ11τ2 '3 #)
./ / K
ij Kij =
φ∗i(1)φ∗j(2) 1r
12φj(1)φi(2)1τ11τ2 '3 #)
?6
/ εi εi =Hii+
j
(2Jij−Kij) '3 #
/ E E= 2
i
Hii+
i
j
(2Jij −Kij) '3 # 3##
=
i
(εi+Hii)
,6 + Ji Jiφj(2) = φi(1)
r112φi(1)
φj(2) '
./ + K
i Kiφj(2) = φi(1)r112
φj(1)
φi(2) '
7 + F F=H +
i
2Ji−Ki
'3 # 3#"
< '=1i1j ,631μ, 1#6
1!
< (= 1,66 ?Q1 +1,-,+1 , +?
6 φ
iα φ
iβ < 11 φ
i φ
i=P - 4,1
Q11! <nZ=
−1/2
Q1n,6-!
< *= ZA /,6 <,6= - ,, rμA 1- μ
-,, !H
ii / - φ
i 01- !
<#)=? +,/4 , 1D Jij =ij|ij
1 - - 1 -,
#! J
ij = (i∗i|j∗j)30 41 - 11
#! -, 1! / /
4 , 161D Kij =ij|ji
K
ij = (i∗j|j∗i)!
<# = ++ , ,+1
, 6!
<##=,j,14j=i3- J
ii=Kii, ,
+0 / 2Jii−Kii=Jii!
#)
(32)For Peer Review Only
IUPAC GB3C 2005/OCT/26
$$ ('2'%%;-56; 27((& 27%-' *+3&> /-)%5*)(' -'032()+%?@(&=%= (+ )3&%(' 5-/03&(23-&+ -, (2-/35 -'032() 0(+3+ ,*&523-&+ ; 27%-'.9
, -* ,
6 χ
r #$
-,
, φi φi =
r
χrcri
+ Srs Srs=
χ∗rχsdτ,
r,s
c∗riSrscsj =ij
1 Prs Prs = 2
i
c∗ricsi #%
/
6-,D
? / H
rs Hrs =
χ∗r(1) ˆH1 χs(1)dτ1
4? / (rs|tu) (rs|tu) =
χ∗r(1)χs(1) 1r
12χ
∗
t(2)χu(2) dτ1dτ2 #&3#'
/ E E=
r
s
PrsHrs #%3#'
+(1/2) r
s
t
u
PrsPtu[(rs|tu)−(1/2) (ru|ts)]
7+ F
rs Frs =Hrs+
t
u
Ptu[(rs|tu)−(1/2) (ru|ts)] #%3#(
<,1=
<#"=?7;, 1(F−εj)φj = 0! 10-7+
- /-,φi ,/ ,6 1./ +3Ji 1Ki!
<#$= r s 6 -,! , +, -,
7?+6 <= /,+6<F=!
-,++1/-χ(r, θ, φ) =N r
n−1
.+(−ζ
nlr)Ylm(θ, φ)3
4 ζ
nl 1/ + +/ / ;,,
,6 n l! F -, ,, +1 13
-χ(x, y, z) =N xaybzcexp−αr2! - - , -,4/.+?
α ,13 , ! N Q !
<#%= +4 # +,+1 6! , / ,+1
, 6! Prs 611 64 r s!
<#&=1 - 4?/6-,3(rs|tu)361
,1 #)!
<#'= #? / +1 - / +
6 -,! H
ii J
ij3 K
ij +1
-/ +6 6-,1/ -4/ ;,D
Hii=
r
s
c∗ricsiHrs
Jij = (i∗i|j∗j) =
r
s
t
u
c∗ricsic∗tjcuj(r∗s|t∗u)
Kij = (i∗j|j∗i) =
r
s
t
u
c∗ricsic∗tjcuj(r∗u|t∗s)
<#(= ?7? ;,3 +1 - -
7 + Frs31 + Srs37 -D
s
(Frs−εiSrs)csi= 0
#
(33)For Peer Review Only
IUPAC GB3C 2005/OCT/26
11 / 11
J$K J%!5K! 11 ;, ,1 , + +
-,1 J$3%!7K!
, -* % ,
, ,63 A
,6
+,63 Z
,6
,,6 N N =A−Z
m
7/ 3#
-3 m
, m
7/
m
m=m(
12
)/12 7/ 3"
=m
−Am
7/
/3 e #
+ /
7 h B
7 111 6# =h/2 B #
>1, a0 a0 = 4ε0
2/m e
2
#
/ E
Eh=
2/m a
2
0 B #
16/ R∞ R∞=E
/2hc
−1
0?,, α α=e
2/4 ε0c
Q / E
, I
B $
X E
, A
B $
/ χ χ= (1/2) (E
+E)
B %
< = /,6 ,1- +4 ,6+D + - +3 - ,3
- -,,3!
<#=;,,1,<"!*! 3+!*$1'!"<=3+! $%=!
<"= m
;, ,01 ,3 ,3 !! m
= 1
, < "!'3
+! *#=! 13 ,1 - ,01
,J#)K!
<$= Q / -;, Q + <I
=! X
/ 11 - / !
<%= + - / 1,1 ! ,/ +4 -
, -! - 10/ ;, J# K!
/ + / - / 1, ! ! ,7!
-;, ,1 31, ,/3 61 61 1/ Ed U
, 11 / 12
101! >
χ−χ =
E(
>) U
− 1
2 [E(
) +E (
>>)] U
4 χ
1 ,/ /!
/ - 1/ χ
= 2.1
! 1X, / / -
;,3 /- χ
−χ
! ,/ ,!
##
(34)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
1/ E
, D
B
- /,1 D0 B &
- + , D
B &
++ ;,,,6 n E =hcZ
2R
∞/n2 '
<1/ =
/, , ++3 #!&
;,, ,6
/ 1+ , μμμ Ep =−· B
−1
(
- ,
/Q6 ζ =ζ B
−2
- ,
>/ μ μ =e/2m
B
−1
, / μ
μ= (m/m)μ
B
−1
// γ γ =μ/L
−1
−1
*
<// =
?- g g= 2μ/μ
, ?- g
g=μ/Iμ
/, -;, ω
ω= (e/2m)B
−1
)
-;, ν
ν =ω/2
Q
.3
/,1 T1
T2
1+ , μμμ E
=− ·
#
- ,
;,1,+ ; E
= (1/2) :
= (1/3)
:
2
"
- ,
<&=6D0 1D
,1-1/-11+,!
<'= ,6 01- ,,- ,6 Z!
<(= / - +0 + 11 ,6+3 !/! μ
μ
μ
-
3+31,! 6,1,,,-.,.+,
- / +! U, - 6, / &!"3+! # !
<*=μ / /, ,!
< )=;, , -;,!
< = ;, ,1 - , ++3 +,
+? ++< #!&3 +!#'?#(=!
< #= #!&3(3 +!#&!
< "= ;,1,+ - , +16É
É
É3101
// 1ρD
Qαβ =
rαrβρ 1V
4 α β x3y z3 - Q101
αβ = (1/2) 3rαrβ−αβ r 2ρ
1V W(1/2) [3Qαβ−αβ(Qxx+Qyy+Qzz)]
11 - +D
Vαβ =−qαβ =∂2V /∂α∂β
6, + / /
Ep= (1/2):
= (1/2)
α
β
QαβVαβ
#"
(35)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
;,1,+ eQ eQ= 2
zz
2
$
- ,,
01/1 q
αβ =−∂2V /∂α∂β U
−2
;,1,+ χχχ χαβ =eQqαβ B %
/
+Q6 ααα α
ab =∂pa/∂Eb
2
2 B
−1
&
- ,
+?+Q6 βββ β
abc=∂2pa/∂Eb∂Ec 3
3
B
−2
&
#1 +?+Q6 γγγ γabcd =∂
3
pa/∂Eb∂Ec∂Ed
4
4 B
−3
&
<- 1? A A=−1N /1t >; '
,6=
1<= λ, k A=λN
−1
'
1/ <=
t1
/2, T1/2 N (t1/2) =N (0)/2 '3 (
-3 - τ τ = Gλ (
41 =/τ B
1/ / Q B
σ
2
47 /- QW QW≈Z(1−4 sin
2θ
W)−N *
,,
< $= , ;,1,+ 101 12 - ,
;,1,+! 1- /!
, + , - // ! , - -
, 1&!"3 +! # !
< %= , ;,1,+ / χχχ ,, ;,1 Q3+1/
,- eQq/h3 ,/ ,,1!
< &=+Q6ααα1+?+Q6βββ, γγγ,· · · X.+
- 1+ +4 - 01 1/ ;,D
= (0)+ααα + (1/2)βββ 2+ (1/6)γγγ 3+· · ·
4ααα3βββ31γγγ -7#3"1 $3+! +-
1/,16,6+1· · ·31110301
1/+- 31,6;,+-01! +Q6
1 +?+Q6 ++! , ααα ,,
1 + - βββ Q - , - ! U, -
+Q6-;,1,αG$ε034,! ,-.+1
, - [
3
<4 1+1= , - a
3
0 < ,3 "!*! +! *$=!
++ +?+Q6 β/(4ε0)
2
, - a
5
0e−13 γ/(4ε0) 3
, -a
7
0e−23!
< '=N ,6 - 1/ >!
< (= - - / <=3 '!#3 $3 +! "'!
t1/2=τ # -.+ 1!
< *= 47 / - ,, ++ / , ,6 N
+ ,6 Z 47 / / θW < + %3 +! )*=! +
, - 1, ++ ,1/47, J##K!
#$
(36)For Peer Review Only
IUPAC GB3C 2005/OCT/26
#
616.11+14/,J !?K14
+1/ 1,J$K! 611-
B-++J#"3#$K1,+0144+1
676Q6/J#%\#'K! ,,,1++
+,61, 67 , J#(\"*K!
, -* % ,
T T =Etot/hc
−1
3#
4,6 ν ν=T
−T
−1
-;, ν ν= (E
−E)/h
Q
Te Te=Ee/hc
−1
3#
6 G G=Evib/hc
−1
3#
F F =Erot/hc
−1
3#
+?6,+/ A Tso =A <·>
−1
++ I
A;IB;IC IAIB IC 7/
2
-
4,6 A;B;C A=h/8
2cI
A
−1
3#
-;, A;B;C A=h/8
2I
A Q
1- =IC−IA−IB 7/
2
+ κ κ=
2B−A−C
A−C "
-,/1
1, DJ;DJK;DK;d1;d2
−1
$
1,
J;
JK;
K;δJ;δK
−1
$
6 ωe;ωr
−1
% 4,6
6 ωexe;x
rs;gtt
−1
%
< = ++ ,
−1
,1 - ;, 4,63
, 4,6 - + 4/ - ;,
,,! c 10 E/hc - +1 - / ,,! >,
94,6: ,6 ,//,-++44,6J%3&K!
, -41 94,6: + -,
−1
,611!
<#= , 101 4,6 ,
<!/! T =E/hc=31 -;,, <!/! T =E/h=! @6
3 1/, 4,6 ;, 1<!/! ν,T , A, B, C
;, 101 4,6 ,=3,/ , +!
<"= @/ + ,1D - ++
bp= (C−B)/(2A−B−C)31 - 6+ bo = (A−B)/(2C−A−B)!
<$= 1 - 1, -
+P J$)K - , +6 + - -,/
1!
<%= ,D G(v) = ωe
v+ 12−ωexe
v+122+· · ·! + ,
3N −6 61<3N −5 -= 61 1r, s, t,· · ·3 i, j, k,· · ·!
1.r ,,/1 6/ 411/4,63 +6
#%
(37)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
6 ;,, v
r;lt %
,6
6 -,1 νr,νr,ν
0
r νr=T(vr = 1)−T(vr= 0)
−1
% 4,6
Q ζ
α
rs &
/, , #!&! +!")
;,, ,6
1/3 g, d, β '
4/
1+ , μμμ E
p =− · (
- ,
1+ , W
ψ∗ ψ 1τ (3*
- ,
<%= <,1= +/ +! t 7+
- 1/1! -,
G(v) =
r
ωr(vr+dr/2) +
rs
xrs(vr+dr/2) (vs+ds/2) +
tt
gttltlt +· · ·
-, 101 4+ /,1
T(v) =
i
viνi+
rs
xrsvrvs+
tt
gttltlt+· · ·
6/- ,11/ - !
<&= ;, ,+/ ξ
vv
α , -
−1
,1 ?
<α=x, y, z=! -,1 44,6 ωr ωs
1 4ζ
α
rs 6;,<vr= 1 vs= 1=
ξαvv =Bαζrsα ωs/ωr+ωr/ωs
4 Bα α ! ;, ++ Bα - ξ
vv
α 101
;,4-;, ,!
<'=d ,,,1- 1/31β - , + 1/!
<(=, 1+- +1 ? ,1634
≈ "!""% &$× )
−30
! , - +/ , 1+
34 ,,1 ,-1+116 ()!
, ,3 ea0! - +/ 1+ ;,
1+/3lp =p/e3/, ,;,1,+;,1<
#!%3 " $3 +! #"?#$ &!"3 +! # =! / 64
/ - ;, 1+ +, ,
1! #!"3 '3+! '!
+ +/
"# !,!
p/ p/ p/ea0 lp/+
"!&)× )
−30 1.08 0.425 22.5
2 &!#"× )
−30 1.87 0.736 38.9
"!))× )
−29 9.0 3.52 187
<*= ;, 16/ 61 #!'3+! "$!
#&
(38)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
13 )3
;,6, re
Q?+ / rz
/,1 r0
,6, ,, rs
6 13 )
R
i, ri, θj,! <=
Sj <=
15,1 Qr 7/
1/2
1 q
r
6 -3
1 f,(k) f =∂
2
V /∂r2 B
−2
3
−1
)3 # +3
fij fij =∂
2
V /∂ri∂rj <=
1 F
ij Fij =∂2V /∂Si∂Sj <=
1 φrst···, krst···,
−1
"
1 Crst···
%)%52'-& +@3& '%+-&(&5% 89 %)%52'-& @('(/(>&%235 '%+-&(&5% 89:
// γ γ =μ/s
−1
−1
g?- g hν =gμBB $
+0,+/
3
;,1 a, A Hhfs/h=a· Q $
1 Ì
Ì
Ì Hhfs/h=·Ì Ì
Ì· Q $
< )= <,= 1 1+ - +1
? ,]/T3 [W )
−10
W)! W ))+! ,-[ 41+1!
< = , / 12 - +/ 13 1/,1
,6+3 12 // 6,P 1,1 J$ K3
/ ,, - - , 1! ;,6, re
+ /1 ++.! + r0
- - /,16 1+1 +
/0 - +,!
< #= - +1 [
−1 =
B [
−2
- / 13
1 [W B -61/13 1 WB [
−1
- ?61 ! J$#K
- -, 10 - -!
< "= - 1 ,, 101 4,6
, ;,V /hc=
φrst···qrqsqt· · ·34 ,
1r, s, t,· · · ,1!
< $=
ˆ
Hhfs +0,+/!++4;,,,?
6S < #!&! 3+!")=! ,+/ a ,,;,1 Q36,
;,1/1,,<F=61611/6
gμB/h3 , QGP geμB/h ≈ 28.025 FQ
−1
=#!()#%Q F
−1
3 ge g?- - - ! - ;,1 +0 ,?
+/ +3 ,+/ a! ,+/ +3
,+/ "×" ÌÌÌ! ++ g?- /,
#'
(39)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
&*5)%(' /(>&%235 '%+-&(&5% 89:
/ 01- 0 %
+
1-;, / 1,2 %
01
+? Q &3 '
+? ,+/ CA Q &
-,,
1+ Q &3 '
1+ ,+/ DAB DAB=
μ0
8 2
γAγB
r3
AB
Q &
64 , 3>
-;, - F1, F2Pf1, f2 Q
4?1 +,
, ++ A,A (
- ,,
;,, ,6 IA
1 4A
1 +,+/ Q '
, +?+,+/
nJ
Q *
,/ n61
1,1, +?+ KAB KAB=
JAB
h
2
γA
2
γB
2
B
−1
3
−2
−3
*
,+/
/, -A
z mA #)
;,6,+ 0 B
−1
−3
#
/Q +,
, ;,1,+ eQ
2
##
< $= <,1= +! - g?- ++13
/ - g + 1+ + /, , /3
4 +! , 4,1;, g? 1+
/, / J$"K!
< %= 6/ <1=1 1/ <2= 1-;, 01 4-;,
ν1 ν2 , /, -;, <,1 1 23 += 1,2!
101 ,/ 1=−γ1 2=−γ2! #!"3 (3+! '!
< &=, - /Q! -
/,161/,-;,,<1
−1
36,-11
−1
=!
#$!
< '= ;,!
< (=A,A +IAx,IAy,IAz SAx,SAy,SAz3+!
< *= ,1 + - , ,+13 !/! J(
13C,1H)
113 ,+/ +3 !/! J<=! @ 6/,
63 / ,6+3 !/! JCH! ,, - / ,1 /
0! ++ 1,1 ,+/ !
<#)= M m -;, 113 6, + , m
1-, 4/Q!
<# = - + +- / 010!
<##= #!%3 " $3 +!#" #$!
#(
(40)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
01/1 qαβ =−∂
2V /∂α∂β
U
−2
'3#"
, ;,1,+ χ χ=eqzzQ/h Q &
,+/
1- t1, t2
4?1
+? T
A
1 #$3#%
</,1= - ,,
+?+ T
A
2 #$
<= - ,,
+4-, α;β #&
// γ γ =μ/
I(I+ 1)
−1
−1
##3#'
- - δA δA= (νA−νref)/νref #(
,,
, , η #*
, / μN μN= (me/mp)μB B
−1
")
-;, ν Q %
- - , νref
- 61 - 01 ν1
- 1/- 01 ν2
11Q1 -;, A Q "
- ,,
1/ σσσ '3"#
1/ σA BA= (1−σA)B0 "#
τc #$
<#"= 11 - 01 /1 ,
U
−2
< #!%3 +! #$=! @ 101 43 ;,1,+ ,+/
χ=eqzzQ/h! 01/1 e1 ;,1,+
,+/ χ=e
2q
zzQ/h! ++ +qXX, qY Y, qZZ!
<#$= / , - !
+7/3 -
−1
!
<#%= +? - ,, - - - / 1
11T
A 1ρ!
<#&= #!$3+! *!
<#'=μ /,1- , /!
<#(= - <- = - ,, - <+ +
/-;, =! , - /1/3 -3
,, - /6,++ ,6+ +!
<#*= , , 23 1 +η3 101 - / - I
, +3 61 ,1 - , - S , +3 ;,6,
/ - I , +!
<")= me mp + +! μB > /!
#!%3 +!## 1+ %3+! )*!
<" = -;,- ,, - / 01,+
<= )) Q!
<"#=6σA<11-1/ +=,1-
1/ 6, <- 47=! 1/ -3
,σA−σref ,16,1! BA+1/2/8,.1<
#!"3 (3+! '=!
#*
(41)For Peer Review Only
IUPAC GB3C 2005/OCT/26
$$ /0-)+,-' (&>*)(' /-/%&2*/ -@%'(2-'+ (&= 1*(&2*/ &*/0%'+
-4/63-+611
1116! ,/ ,+-;,,,63 ,,
+6134+4,1 ,D B!
, 1/L3+#4 +?0.1 +3 1/5/+#4
,?0.1 + /.< + ,=3
.- ;,Q!
1
3+# /+# ,
6 L M
L #
l ml λ #
+ S MS
s m
s σ
6 +,+ + = + #
, 6<= R K
R, kR
, + I MI
+ + l(lζ) K
l "
, l(lζ) #3"
,- R+L(+j) N K, k #
,- N+S J MJ K, k #3$
,- J+I F MF
< = + + ;,, ,6
/, ;,/, D
2
ψ=J(J+ 1)ψ, JZψ=MJψ, J
z ψ=Kψ,
4 + ;,, ,6 MJ K / -?11 , /
−J MJ +J,−J K +J. < - + +
3 111 3 /, ;, ,1
2
ψ =J(J+ 1)2ψ,JZψ =MJψ31Jzψ =Kψ.) l -;, Q, ;,?
,,6 1m
l /;,,,6!
<#=,3 6Q6/J#%\#'K3 + ;,, ,6 ,, l K
7/ + Q , ?Q , - ;,, ,6
4 4-, ++ /- +++ /, , +! @
13 k -/11 /1 ;,,,63 K K =|k|!
43 1, + ;,, ,6 ,,1 /13
7/6 + 1/ ,!
<"= ,- -1/ /,,P j, π, p
1 G ,1! + , + - j
11 ;,, ,6 l3 l , /
−v l +v + - #! +1/ + - /, , , lζ3
l34 ζ < &3+!#&=!
<$=+ 616 , -J <N -S= 0=34,6+
Ka, Kc,4 4K =|k|;,,,66,a1c
+1 + +!
"# JK
a,Kc = 52,3 - +, !
")
(42)For Peer Review Only
IUPAC GB3C 2005/OCT/26
$$ /0-)+ ,-' +.//%2' -@%'(2-'+ (&= )(0%)+ ,-' +.//%2' +@%53%+
839 //%2' -@%'(2-'+ 3& +@(5%;<?%= '=3&(2%+J"'3$$K
1 E
+, P3p
+?0.1 E
∗ 3<P=
+,? P
∗(=P E∗)
3p ∗
+, +P +, - 1,!
"# 3 ,3- 1/ , 61 3# 1"3P = (123)
4,1 6Q+, +1 6#3# 6"31 " !
+E
∗
/-+1+?0.1/3
,?0.1 +1! 1+
+ -;, 11 P3 ,/ + P
+,34,161164p! 01?-+16
-+3 ,/-,- - + +Y<,/1=
-/+−</ /=,1E
∗.
66,11/,4
1/+ -16 ?1,6/ <1/ = l?1,6/<
1/6=,36K?1,6/<?1,6/=/
+! ,3 ? l?1,61 + 1/,1
6-J$%KP-/+1+++−-J
-J11<6,J$%K=! ,1/ ?1,61
661Π (A
)
Π (A
) (
Δ (A
)
3Δ (A
)
!)J$&K! 6A
16 - 4-, /J 4+
+ - <6, J$&K - -, 1=!
6 +, ,-,
- - - ,1 +1!
+, +,++ + − ,1
1/ +3 ,1 1/ + +,
/,+! , - - /,+ <+?
, /,+= Sn J$'K3 +, /,+ 6/11 S
∗
n -
1-,+, /,+! +/6+ P(Sn)J$(3$*K!
.+/ +- S
∗
434 + / ;, 67 JK!
4+ <J#!6K1 J"%\ "'3$'\ %)K=!
"#
+
1 +4+ +,3 + +3J$K
+
−
1 +4+ +,3 / +3J$K
−
+
1,6 1/+4+ +,3+ +3 J#
2 K
+
−
1,6 1/+4+ +,3/ +3 J#
2 K
−
+
1 +1/ +4+ +,3 + +3J#3
2 K
+
−
1 +1/ +4+ +,3 / +3J#3
2 K
−
?,/ - + ,1 - / #!(!
<=3 +!$$!
8339 //%2' -@%'(2-'+ 3&/-)%5*)%;<?%= '=3&(2%+ 857A&B3%+ +./0-)+9 J#%\ #'K
1 E
62/n Cn
8 σ, σv, σd, σh
i
?8 Sn(=Cnσh)
"
(43)For Peer Review Only
IUPAC GB3C 2005/OCT/26
- Cn + - 4-, ,/1 / / ,1
+ Cn / + > +3 4-,
,+1 6.+(±2s/n) / +6
s! @-, ,/1
/ / ,1 i 61 / </1= , <,/1= +! @-,
,/1 / / ,1 σh + +
1,6 +
+! 11 , J#$\ #'K!
$$ 27%' +./0-)+ (&= 5-&C%&23-&+ 3& -@235() +@%52'-+5-@
839 %'/ +./0-)+ ,-' (2-/35 +2(2%+
-616,-;,,,6 L-!
, - L 11 ,+/ + D 3 3 F3 31 I3 · · ·3 ,1
L W )3 #3 "3 $3 %3 &3 '3 · · ·3 +! +1/ ,1
/, , - / ! ? +
,+(2S+ 1)611-?1,++ 1,-
/, , J /?1 ,6+! - L S Q , - J
+63 ,6+ ,, ,++1! 0/, -
11 6// ,+ - ? 6.+64!
"# >D (1) 2
(2) 2
<#+= 1
3 2
◦
1/2 D (1)
2
(2) 2
(#+) 2, 3
0 D ( )
2( #)
2 <#+)
3, 4
◦
/ ,++
o
,1 11 +</ +−=! - ,?
++ e
6+1+<+++=! 16/,
,-, 1/ + + − / ,++ <!!
4
−
3/2 -
3
+
0 - =!
8339 %'/ +./0-)+ ,-' /-)%5*)(' +2(2%+
-,616 +6-4-,
, + /,+! ,1 F7 ,+/ + ! -
+,+(2S+ 1)6116-,++! ,,
- (= + ) 6111 / ,6+ </, J - =! - ,-
+013 - + / ,6+
111 + /, </ )
</1 4= +!
- , / + / -4!
/,161^3.1-,+613>33· · ·3
1/1- /31.1- 12 ,+6144
63 · · ·! + , <6, ,= , 11
<!/! X= + + +6 -, +
6!
? 61 +1/
0/,11 /, -!
"# /,1 - (1)
2(2 )
2(3 )
2(1 )
1 3X
2Π
r, 2Π
1/2
+ 64
2Π
3/2 +3116,6+
- /,!
"#
(44)For Peer Review Only
IUPAC GB3C 2005/OCT/26
"# <,1=
/,1 - (1)
2(2 )
2(3 )
2(1 )
3 3^
2Π
i3 2Π
3/2
+ 64
2Π
1/2 +3116,6+
- 1!
4 -2 · · ·(21)
2
(162) 2
(31) 2
,_
1 1, · · ·(21)
2(1 62)
2(3 1)
1(1 61)
1, ^
3 >1.
/,1 -66 <6Q= · · ·(2u)
2
(1g) 4, X 1
1g.
- , ,, 11 // ;,,
,6 - 1!
"# ,
(0,0,0) /,13
(1,0,0) 1 3!! v1 = 1,1
(1,2,0) 1+ 22 3!! v1 = 1, v2 = 23!
83339 -2(23-& ,-' +@%52'-+5-@35 2'(&+323-&+
,++14-++116+
11,6+
+!
"# hν =E
−E
/ 11 // 63 -41 /,1
63 +16 1- <
/3 6+ -=!
"# >− 64 / / >
1 / ;
>→ - > ;
>← 6+- >;
→> / -
>7< #! #3 +!&#=P
(0,2,1)←(0,0,1) 2ν2+ν3−ν3 61 ,!
+ J% K ,1 6 < 6=
+ , 13 r / ,+?
+v
r ,6+ v
r 1/ ,++1 ,
6 ;,,,6! @ v
r =vr= 0 +1/1 ,++1!
"# 1 1
0 (1,0,0)−(0,0,0) ;
220 311 (0,2,1)−(0,0,1).
11 ,
4!
"# #20 #2←0 /,1
-v2 = 0 v2= 2!
, - ΔJ = J
−J
11 6/
6 - 61D ΔJ = −2,−1,0,1, 2 61 ?63 ?63
A?63 ?63 ?6 +! / ;,, ,6 <,
K - +3 Ka1 Kc - += 11 11/
-,++ 1/ ,!
"# p
A6 L+?+A?6M + ,3 !! ΔK =−1,ΔJ = 0!
,-K411/,6+3!/!
p A
K
p
A2<%=1/
- K
= 2
K
= 1
3,-J
6/111 +!
""
(45)For Peer Review Only
IUPAC GB3C 2005/OCT/26
% $
;, / 6 -
J$K3 J%!/K3 J%#\ %%K34 67/, +01
- +! ,1 + J%&K 11 43 6, 10
!
, -* % ,
4/ λ
+1 -/
,, c
c = 299 792 458
−1
−1
1, c c=c
/n
−1
4,6 ,, ν ν =ν/c
= 1/nλ
−1
#
4,6 σ σ= 1/λ
−1
< 1,=
-;, ν ν =c/λ Q
/, -;,3 ω ω= 2ν
−1
31
−1
+,
- n n=c0/c
7 h B
7 111 6# =h/2 B
1 / Q, W B "
1 /1 ρ, w ρ=1Q/1V B
−3
"
+1 / "
- -;, ρν, wν ρν =1ρ/1ν B
−3
Q
−1
- 4,6 ρe
ν, wνe ρνe=1ρ/1ν B
−2
- 4/ ρ
λ, wλ ρλ =1ρ/1λ B
−4
1 +4<1 / P, P =1Q/1t @ "
+= "
1 Ie Ie=1P/1 @
−1
"3$
1 M M =1P/1A @
−2
"3$
< =@ -6/, ,6+1/ ,, -1!
<#= ,
−1
41,1- ;, 4,6,,!
<"= - ;, , ,1- ?
+1/;, /6 13 !! ,, ;, +;,!
,6+-/3-631+-+61114-,64
;,/4,! ,,1- ,,;,11-
6, 1(1)3 "!"3 +!('!
"# I
, I=
1P/1 ,D @
−1
,, I
,
,D
+ I
,
,D
−1
−1
I
,1 1/,1 - + I
< %=! 11 ,6+ 1/, 661 <6=3 <= 81
<8= ;, 61113 -!
<$= 1 +4 + / - +
4 , 6/ 61! 1 +4 +
Asource - ,3 - 4/! 1 +
- ,P /64 1
- - ,!
"$
(46)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
1 L I
=
Lcos1A @
−1
−2
"3$
3 I, E I =1P/1A @
−2
"3%
+3 Ie
ν, Eνe Ieν =1I/1ν @
−1
&
+1
8, F,(H) F =
I1t=
<1PG1A)1t B
−2
'
X3 (3*
+, A
ij 1N
j/1t=−
i
AijNj
−1
,1 1,1
B
ij 1N
j/1t=−
i
ρeν(νij)BijNj 7/
−1
6+ Bji 1Ni/1t=−
j
ρeν(νij)BjiNi 7/
−1
ε ε=M/Mbb )
-?>Q σ Mbb=σT
4
@
−2
I
−4
)
O1,<,/+,3 E,(e) E=A=P/L
2
/ //+4=
<%=11+4+1,-!
6 I3 ,, ,1 1, / - /3 ++
6?> 4-+! -/1
101 1,, - / < #!"3 +! ' '!$3 +! $&=!
+ ,1- 1 ,
6,11 13- 6E +-1J%&K!
<&=+;, 6101 4+ -;,ν,4/ λ 4,6 νP
- +1 / 6!
<'= , ,1 + +- / + 11 /
<- +,=P 8, / - 8, !
1,6164118,J%&KP8,1,1
- / - / ++1, ,-! /
- 11 +,!
<(= i j - 11, P E
j > Ei, Ej −Ei = hcνij, B
ji = Bij
10/ ;,! X B 101 ,/ / ρe
ν
4,6P 101 ,/ / - -;, ρν3
4 B , 7/
−1
3 B
ν = c0Bνe B
ν 101 ,/ -;, Be
ν
,/ 4,6!
<*= 64 XA Be
ν A= 8hc0ν 3B
e
ν. ?
,1 6+ X B 64
i1 jP- 1+
Beν,ij = 8
3
3h2c
0(4ε0)
ρ |
i|μρ|j|2
4 ,ρ /+?0.1 31μρ+?0.1 +?
- 1+ +! /3 ;, 61 4,6 10
- X B <!! Be
ν B
ν=!
< )= - + - +
1 166761 +,PMbb;,!
+%3+! )* - ,- -?>Q !
< = `1, - + ,! , - / //
+43 !! +4 1+1 -,! A -, /
"%
(47)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
, ν
−1
#3 #3 "
/+4 R R =ν/ν "
-+/ Δν Δν= 1/2l
−1
#3 $
0 f f = Δν/ν $
;, - Q Q= 2ν
W
−1W/1t
$3 %
01 c1 c1 = 2hc
2
0 @
2
1 c2 c2 =hc0/k I &
3 τ, T τ =P
/P0
'3 (
-6+3 6+ α α =P
/P0
'3 (
-83 ρ, R ρ=P
/P0
'3 (
-<11= 66 A10,A A10=−lg(1−α
)
'−#)
+66 A
, B A=−ln(1−α)
'−#)
6+X3
<= 11 a, K a=A10/l
−1
(3 #
<= + α α =A
/l
−1
(3 #
<11= ε ε=a/c=A10/cl
2
−1
(3 # 3##
+ κ κ=α/c=A
/cl
2
−1
(3 # 3##
< = <,1= +P / +1 - + - , +,
+!
< #= + 10 - , 1+1 +3 6, ,, ,
-, 41 -., <@= 4,63 ν3 -;,3ν3
! ;, , -/+43- 3+-6!
< "=;,Q+ +31/4+
< 6= ! 101 ,/ -;, ν3 4/
λ!
< $= ;, Q 6? ! l +/3
1 2l ,1?+ + /! - +/ 4,6 64
,/,1 1!
< %= W / −dW/dt -1 - /! Q
41- /1D Q=ν/ν =ν/ν! , /Q /
4 41!
< &=k >Q < #!*3 +!$%1 +%3+! )*=!
< '= -/1,6/13τ+α+ρ= 1! +++
++ <11 ,6+ = 101 ,1 ,- 21 - ,
, 3τ
+α= 1
3 -/ , /1!
1 , 6?> 43 P
/P0 =I/I0 =τ= 1−α= exp (−κcl).
Ae=−ln(τi)3A10=−lg(τi)!
< (= ++ - ;, ,, 6101 - +
3Ie
ν(ν)3 /11-,-4,6 ν <-;,ν=
+,! ,3 - +3 6+ X α(ν) -, - 4,6 ν
10 6++, -+P T(ν) 10 +,!
++,I(ν) 1-Ie
ν(ν)!
< *=10 / 66 A10 Ae 6+α
;
'! 4,6+6+α-1! +1,?
,1 - 83 / ,3 - 66
"&
(48)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
6+ σ
σ =κ/NA
2
#"
6+X
/1 ν A,
¯
A A= κ(ν) 1ν
−1
#"3 #$
S S =A/NA #"3 #$
¯
S S¯= (1/pl) ln (I0/I) 1ν
−1
−2
#"−#%
/1 lnν =
κ(ν)ν−1 1ν
2
−1
#"3 #$
/16+
G
G =
σ(ν)ν
−1
1ν
2
#"3 #$
6+1.3
/ - k k=α/4ν #&
+ - nˆ nˆ =n+ ik
-3
- R R =
n2−1
n2+ 2
Vm
3
−1
/- + α 31 #'
+0 + +4 [α]
θ
λ [α]θλ =α/γl
2 7/
−1
#'
+ +4 αm αm=α/cl
2
−1
#'
< *= <,1= 6, /! + 66 ,1
/ - - / ,/ - <4 =
1 ,/ +!
<#)= -J%"K 6A,1-11 6631B -+66!
<# =l 66/ + /31c , <-,6= !
<##= 11 6+ X ε -;, L XM
+,61,! -,, ,- L XM-;,1
4,+-/,P6-,,,,
−1
1 3
−1.
J%'K! 41L.M,1++61-,-2-6+3
/3 1,!
<#"=;,/6+Xκ36+
σ
31 , -A, S,S,¯ ,1G
3, -21,
6+1 1,1 ! 1, #!'! 3+!"(!
<#$= 10 /10/ ;, +01 - /
+3 !/! G(ν1,ν2)! / / ,11 67 6+
6+61! A,
¯
S,1,-/-61-,
P G
=
/N
1 S =A/NA +1/ , ;,! /
+ - ;, +66 1,1
64#!'! !
¯
A6 ,1-/16+ XA
+6- -,4 +, X Aij!
/1 - - +1 -
/ 9f ,:34 13 - +66Aij
64 13 ,
−1.
@ Aij + , +1
/ < +! "%=3 12/ , - f! + /
;,
fij = [(4ε0)mec0/8
2e2]λ2A
ij or fij ≈
1.4992×10−14(A
ij/
−1) (λ/
) 2
4 λ 4/3 i j - 11, ! / 41
f - ,!
<#%= ;, S¯ ,1 - /P 101 A3 +
"'
(49)For Peer Review Only
IUPAC GB3C 2005/OCT/26
$$ *(&2323%+ (&= +./0-)+ 5-&5%'&%= D327 27% /%(+*'%/%&2 -, (0+-'@23-& 3&2%&+32
.+1/1,-+6+3,/
6+1,2-6+-4/m,++/
n3 , 1,1 - n m! ++, 1+1 +,3
,1 6+! ++ ;, 101
6 ,6+ ,/ - hc0ν kT +,
1+1 - ν > 1000
−1
+, 1,1
6/1!
-,1 ++ 10 σji(ν) - 1,1
- ij <6+=! 16+
.+ 4 i ++,1 /1 6+ -
j←i /6
Gji=
σji(ν)ν−11ν =
σji(ν)ν−11ν
-,++1 4/ 1/ 61 / / 6,/
64 i / m j ,++
/ n3 ,+/ - ++, p
i +++
! // 1,1 /
G(n←m) =
i,j
piGji
<,1=
<#%=<,1=++,p-/+c.4+,p
i ≈
ciRT3S¯1A16;,S¯≈A/RT.,-S¯,1+61
3 +,,16+01! I
13I 13,
ln(I/I) =−ln(I/I) =−ln(1−P/P) =A
< ' *3+! "&=!
<#&=α 10 +6+ X!
<#'= / - / - -4D α + - + - +?
Q 74 41 7/ 41 / ,! -
743 α /! + 1, , , 6+016
- +
α(589.3 #)
◦
3,3 ) /1
−3
23 ) += = +0.6647 ◦
- 6;,/+0 ++4α/γl3
+ +4 α/cl3 γ c ,
<- ,6= l + /! 6, / +0 +
+43 11 [α]
θ
λ! 4/ - / ,1 λ <-;, 1, =
, +, θ ,6+ ,++ +0
+4[α]. +, ;,11 [α]
θ
λ 101 [α]
θ
λ =α/ρl3 ρ
1!
+0 + +4 , * ,-,
,, ;,1 4, ,! - , ,, ,
◦
3 /
−1
1
−1
- +,;,1 ,3
◦
3 /
−1
−1
- 13
◦
,1
6- 1/ - +/!
"(
(50)For Peer Review Only
IUPAC GB3C 2005/OCT/26
-1,1 /0 /1 46
G(n←m) =
i,j
(pi−pj)Gji= (pm/dm−pn/dn) i,j
Gji
pi 1pj 1- ++,-i1j <pi= exp{−Ei/kT}/q
;,6,3 q + -,=P p
m p
n +1/
++,-/31dm1dn1/(pi=pm/dm, !).6+
Gji31XAij 1Bji3-,1,-/
64 11,i 1jP / ;,
Gji=hBν,jie = (h/c0)Bν,ji =Aij/(8c0ν
3)
3 - 1+ ;, ;, -
;,
Gji =hBeν,ji=Aij/(8c0ν
3) = 8 3
3hc0(4ε0) |Mji|2
4 Mji /
|Mji|2 = ρ
|i|μρ|j|2
, +?0.1 μρ +?0.1 + -
1+ ! / , - -,1 64 G
ji
1 Mji 6.+1 + +
Gji/+
2≈
$ !&#"(|Mji/| 2
4 ≈"!""% &$ × )
−30
< 6-16=!
/1 6+ 61 ,, Q1 - ;,
A, S,S,¯ , G
101 6! 64 ;, /
<++.= ;,
G =
/NA≈A/(ν0NA)≈S/ν0 ≈S¯(kT /ν0)
43 ;, ! A,S¯ 1S 11/ 661
4,6 ν0-613 A,
¯
S 1S 616//
4,6 // / - 4,6 ,1- G
1 .
++ - 61 <,/ //6 - /?
/=!
¯
S ,+ / <4
++ , +,=3 +,! , ;,
1 G
+ -,1 ;, ,
+66 +-1 ;, - +/ /1
61!
, -,+1 , ,/6S - -
;,3+, ;,11A, S
¯
S! -+,
+ 10 ;, ,1+/ /1 !
6411, ,1;,G
ji, Beν,ji, Aij,
|Mji| ,1P / 63 ! /1 6+
X A ,1 -,1 X Aij < 663
4 A ,1=! @ , -, / 341 4/ A¯
61 +1 /1 6+ X 4,6!
"*
(51)For Peer Review Only
IUPAC GB3C 2005/OCT/26
,1,1,-A, S,
¯
S,1G664! /
6 , - X,1,3-A, S,S,¯
G
.
%
A,A¯
−1
7
−1 G/
+ 2=
&!&)% $)
A/(7
−1)
ν0/
−1
¯
S
−1
−2
−1
−2 G/
+ 2=
!"&#&)"×10
−2
¯
S/
−1
−2(T /
I)
ν0/
−1
S
G/+
2= 1020 (S/)
ν0/
−1
2
−1
2
−1 G/
+ 2=
!&&) %$)×10
−4
/
2
−1
G
2
+ 2
A, + 6+ / ;,
1,1 - J%(\ & K3 - +,61 , - 61
- /+-1 + -,1- J%*\& K! 64
++6+ J&#K!
$$ -&C%&23-&+,-' (0+-'@23-& 3&2%&+323%+ 3& 5-&=%&+%= @7(+%+
11 , , -
6636+X31/16+X3A31616
6,1-11+! +,11;,-4711,
61 ;,1 1 - 61 - , 1, ,!
, - / 61 ;,1 13
/ - n k3 - + ,/, ,1 +
/! ,/ n k +1 + 1+ - 6+
11 +! ;,13 +1, ;,741/- n 1k -
414! + +1 n k! ?+
++,6101 4++0.! - n1k+
743 + - + ++ ,1;, - + 661
! +-,+.+<#!"3+! &=3εr =ε
r+ε
r
1-+ -1 n! ε
r +1 ε
r /+- εr3
+! 1,/εr=n
2
3ε
r =n2−k2 ε
r = 2nk!
- 1 + ++ - 6,7 +!
6-6, ,;,1 12-6,73
01 ,3 loc3, 11 -, - ++1 01 !
+ Q 013 loc = +/3ε034 +Q!
0161,+/?/+3
- ;,11+ 1!
- 01 / Q?Q -, < ,,
,,? -,4++1 01=/Q1 66/
4,6
εr(ν)−1
εr(ν) + 2
= 1
3ε0Vm
αm(ν)
$)
(52)For Peer Review Only
IUPAC GB3C 2005/OCT/26
Vm ,3 αm + +Q6 < #!"3
'3 +! &=! / + α
m - + +Q6 16 6+
,;,131- /?/+ 126,8,16
+ -160 -4/6 ,!
/16+X -,6+61 11+
161 J&"3&$K< 364=
Cj = 1
4ε0
bandj
ναm(ν)1ν
,, , ,1 61 ,1 j ← i
61 4,6 ν0 - 61!
Cj = NA
3hc0(4ε0)
ν0g(|Mji|2)
4ν0g(|Mji| 2)
++,?4/1,6,/-4,?
6 ;,- 1+ - <g / +,
1+1-,4,12-/,61,,=!
64 / ;,1 + , - 6+ X - / 61 j
?@ ;,J&%K
Aliq=
(¯n2+ 2)2 9¯n Agas
4 n¯ / , - n ,/ 6+ 61!
,1-4/ 1D
<= 61,X 473 !! 2nk+k 2 n2
P
<= 1,6++.1-++.-61
,,P-,g+,1+11/1;,1
+, -g ;,P
<= ν0|M
ji|2 1/1 ;,1 +!
/ ;, 1 -
1 Agas= 8
2C
j! -4 - 61 -
Aliq= 8
2C
j
(¯n2+ 2)2 9¯n
434-1.n,+1/1
6+ X Cj - ;,13 6+ X A -,
1 -+ -!
< = , - ;,
−1
! F, 10 - C
j
Cj =bandjνα m(ν)1ν -1+13 4,
−1
!
$
(53)For Peer Review Only
IUPAC GB3C 2005/OCT/26
&
;, 16/61-
J$K J%!+K! % U, J&&K!
, -* % ,
> ,0
-,1 1;2;3, =n11+n22+n33
- ; ;
</,=-,1
1; 2; 3, i· k= 2 ik
−1
#
-+
∗; ∗;
∗
</,=+ ! !=h1 1+h2 2+h3 3=
−1
3"
h1
∗+h
2 ∗+h3 ∗ !·= 2m= 2
inihi
, / a;b;c
, / α;β;γ 13
+ , / a
∗;b∗;c∗
−1
+ , / α
∗;β∗;γ∗
13
- x;y;z x=X/a $
/ - f f =Ea/Ee %
,, - F(h, k, l) F =
N n=1
fne2i(hxn+kyn+lzn)
&
41 h, k, l
++/ d
>// / θ nλ= 2dsinθ 13 '
1- n
1+3
/ σ
// s
>,/
+ + j,j (
;,6,+ 0
-
1+ =−0
-
6?@- B, D D= e
−2<(· )
2>
*
< =n1, n2 1n3 /! a, b 1c 1!
<#=+ 101 6i· k=ik.
<"=m / 4m=n1h+n2k+n3l!
<$=X 1- /!
<%=Ea 1Ee1/+,1-113+!
<&=N ,6- ,!
<'=λ 4/ -1 1!
<(=1/,64 1+3 1+,1
+! ,6+ j +j.
<*= , - / - ,3<>1 //!
$#
(54)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
6 /, 4,6 qD, kD kD= (ni·6 2)1/3
−1
)
6 /, -;, ωD ωD=kD·c0
−1
)
6 -;, νD νD=ωD/2
−1
6 4,6 νD νD=νD/c0
−1
)
6 +, D D =hνD/kB I
FC + γ3 γ =αV /κCV
1,/ α, M Ecoul =
αNAz+z−e2
4ε0R0
#
1- N
E NE =1N(E)/1E B
−1
−3
"
<+= 1- Nω, g Nω =1N(ω)/1ω
−3
$
6
ρρρ,(ρ
ik) =ρρρ· Ω %
1, σσσ,(σik) =σσσ·
−1
%
1, ρR Ω
1, λ
ik
q=−λλλ· ∇∇∇T @
−1
I
−1
%
τ τ =l/vF &
QX L L=λ/σT U
2 I
−2
'
X AH, RH =ρ+RH(×)
3
−1
- E U (
X E=
ΔT
T U (
X μ,(τ) μ=/T UI
−1
,613 n, p
−3
*
,6
61 /+/ E
B #)
1Q / Ed B #)
+ Q / Ea B #)
/ EF, εF εF = lim
T→0μ
B #)
47 -,3 =E∞−EF B #
47 -,
/, 43 ", k= 2/λ
−1
##
++/
> -, u
k() ψ() =u
k() exp(i"·)
−3/2
#"
/1- ρ ρ() =−eψ
∗(
)ψ()
−3
#"3 #$
2 m
∗
7/ #%
6 μ drift=μ
2 U
−1
−1
#%
6 b b=μn/μp
12, X D =−D∇∇∇n
2
−1
#%3 #&
12, / L L=
√
Dτ #%3 #&
<@= θ, θW I
+,
,+, TC I
O +, TN I
< )= n
i 13c0 +1 - / ,,! qd ;, 2
6 ,?24/ - 4!
< = α ,6 + X3 V ,3 κ +63 CV
+ ,!
< #=Ecoul / + - + 4/ Q+e1 −z−e!
$"
(55)For Peer Review Only
IUPAC GB3C 2005/OCT/26
$$ /0-)+,-' @)(&%+ (&= =3'%523-&+ 3&5'.+2()+
1 - -3 - / + (h, k, l) (h1, h2, h3)
1- >// 8- -+ + (h, k, l) h, k, l h1, h2, h3
1- - ;, -3 {h, k, l} {h1, h2, h3}
+
1- <Q.= [u, v, w]
1- - ;, < u, v, w >
- +1 ,6 ,
! / + -3 +0 13 / ,6 11
6 ,6!
"# (¯110)1 + + h=−1, k = 13l= 0.
839 '.+2() )(2235% +./0-)+
+
-?1
61?1
6?1 P>P
61
8339 %'/(&&;(*>3& +./0-)+ -, +.//%2' -@%'(23-&+
"#
n?-1 n P#P"P $P&
n?-1 n¯
a P
a #P
a "P
a $P
a &
n?-14 nk #1P"1P"2P!!!
8 m
/1 a;b;c;n;d
<,1=
< "=N(E) ,6- - / E,1116 ,!
< $=N(ω) ,6- 614, -;, ω,1116
,!
< %= +16 +1/ ;, +1! q
/ 8, , 1!
< &= 10 ++ P l - +3 vF
+!
< '=λ1 σ 1, + 1!
< (= ,6 ++ 11 ,6+!
- + 12 1,16/1 - +!
< *= +0 ,6 11 ,6+D - nn, n−,(n); - np,
n+,(p)P- 1ndP-+ naP- ,6 1n
i(n2i =n+n−).
<#)= ,1,- ;,U! μ + +!
<# =E∞ / 01J&'K!
<##=" ,1- +3 -+! λ 4/!
<#"=ψ() ?4-,!
<#$= / 161 6,/ !
<#%=,6+ 1+ −1+ 111 1 3+!
<#&= + 8,.1! D 12,X τ -!
$$
(56)For Peer Review Only
IUPAC GB3C 2005/OCT/26
'
/ / 11 J$K
6 J%!K!
, -* % ,
,6- N
,61- C C =N/V
−3
,6
/1 L, NA L=N/n
−1
>Q k, kB B I
−1
<= / R R=Lk BI
−1
−1
, + (x, y, z)
, (cx, cy, cz)3 =1G1t
−1
(ux, uy, uz)3
(v
x, vy, vz)
, , (px, py, pz) =m 7/
−1
#
16,
-, f(c
x) f =
m
2kT
1/2
exp
−mc2x 2kT
−1
#
+1 16,
-, F(c) F = 4c
2
m
2kT
3/2
exp
− mc2
2kT
−1
#
/+1 ¯c,u,¯ ¯v, ¯c=
cF(c) 1c
−1
c,u,v
/Q1 q <= "
/Q1 , p p=∂L/∂q˙ <= "
, ++ = (1/h)
p1q
+66 P, p
4/3 g, d, W, ω, β $
1/
<,,=,6 W, N W(E) =
i
H(E−Ei) %3&
-
1- ρ(E) ρ(E) =1W(E)/1E B
−1
+ -,3
,
/, q, z q =
i
giexp(−Ei/kT) &
63 Q, Z Q=
i
giexp(−Ei/kT) &
<3 6=
< =n , - ,6< ,3+=!
<#=m - +!
<"= -q / p ,! 10 -p3L //!
<$=β ,1- + 4/ 1/ 1++!
,6 -1+1 / /-,- /!
<%= (x) -, < $!#3 +! )'=3 W W(E) ,6
;,, 4/ E!
<&=Ei 1/ -i-,;,,,111
gi 1/!
$%
(57)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
, z, Z
6
+ -,3
,
/1
6
,6 σ3s
+ / + β β= 1/kT B
−1
+, +
θ I '
+,
6, λ λB = exp(μB/RT) (
1+ ρ3σ ρ=
k
pk|
k
k| *
1 PPP3ρρρ ={P
mn} )
Pmn3 ρmn Pmn=φm|ρ|φn )
<'=, +,114,6+3!/! r=hcB/k
6 v = hcν/k D = hcνD/k, E = hcνE/k! +-1
θ, ϑ 1-, 4, +,!
<(= 10++ >!μB +3 #! +!%&!
<*= |
k - ;,, k - p
k +66 -
6! -p
k= 1 - / k +7 - +,3 4- ,!
< )= 101 Pmn - φm!
3 Pmn =
kpk c
(k)
m c(nk)∗3 c (k)
m <+.= X - φm
+ -|
k 6{φ
i}!
$&
(58)For Peer Review Only
IUPAC GB3C 2005/OCT/26
( $
/ J$K J%!3%!K /
/!
, -* % ,
,6- N
<!/! ,3
3-,,=
, - ,63 , n nB=NB/L 3#
< ,=
/1 L, NA
−1
-3 ma, m 7/
- mf, m 7/ "
<,3 -, ,=
mu mu=ma(
12C)/12
7/ $
M MB=m/nB 7/
−1
#3%3&
M
◦
− M−◦ =m
uNA /
−1
&3'
, Mr Mr=mf/mu '
<
, 4/=
Ar Ar =ma/mu '
< 4/=
, Vm Vm,B=V /nB
3
−1
#3%3&
- w wB=mB/
i
mi #
< = 41 L- ,6M +1 +0 - !/! 9,
./: 9, - / ,:! 9, - /: 6/,,
,1 ,1 - / - ! 1,
#! )! <=3+!%"!
"# @ , - 2 ;, "3 n(2) = 33 ,
-(1/2)2 ;, & 31n((1/2)2) = 6! , n((1/2)2) = 2n(2)!
<#= 10 ++ > ,1 11 ,6+
+3 !/! nB n(>)! @ + ,3 + ,1
6,13 n(O2)!
<"= 9-,,: ,! +#! )! <=3+!%)!
<$= mu ;, ,01 ,3 ,3 !! mu = 1 , < "!'3
+! *#=! 13 ,1 - ,01
,!
<%= 10++ +, ,634 m 1V ,!
43 +1/ ;, 101 - , m/n V /n3
n=ini.;,11,+!
<&= ,1 41 9:3 ,-, , -
1+- ! ++ 11!
<'= 9, 4/: 4/: ,1!
, Mr , 9, 4/:! Mr
94/:316Ar 6,1! Mr61
3 Mr
,B =MB/M−◦3 M ◦
− = 1
/
−1
! 11 4/
&!#3 +! '!
$'
(59)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
, - φ φB =VB/
i
Vi #3(
-3, - x, y xB=nB/
A
nA #3*
,6 -3
, -3
<=+, p,(P) #3 )
++, pB pB=yB p
3 γ, ρ γB=mB/V 7/
−3
#3 #3 "
<1=
,63 C, n CB =NB/V
−3
#3 #3 $
,61
, c3J>K cB=nB/V
−3
#3 #3 %
,6 s sB=cB <,1 ,=
−3
#
m, b mB=nB/mA 7/
−1
#3&3 "
,- B=nB/A
−2
#
X ν νB= (nB−nB
,0)/ξ &
-3 ξ ξ= (nB−nB,0)/νB &
1
1/ -1 α α=ξ/ξ∞ '
<(=3VB1Vi,-+++++./! 10
+63!/! " J%K3 ,1 6,1, 474,+/,
10!
<*= 11 + x ,13 1- /, , y 6,1J&(K!
< )= , - +1 ? , 63 W )
5
! 11
+, p
◦ −
W W ) 5
< #! ! <=3+!& '!#3 +! "(
6+! (%=! ,-.+16+34 W )
−3
6
W )) W !
< = 61 10 ++ , >34 ,1 6+01! <?
1=/ 1X,6, 10/+ +,!
< #= V , - ,! A, 16 + - ,
-,1 J&(K!
< "= 10 m ,1 44 12 /D mB
-,>3mA1 -<, ,7/
−1
=! -, -
11 ,/ b - ! , - 7/
−1
1 ,3 11 ,P 43 ,
6- , 7/
−1
6 ,!
< $= ,6 C +-1- ,! ,6
,6n4 +1 1, -,6!
< %=L, M 66-L,?-?,6M! <?
- ,?-?,6 66?
1 L,6 M J #K!= 41 LM ,1
,35, <6= - ,63
< #! "3 +! &*=! + 41 LM
1 c ,1 - ! , ;,
-1 3,/ ,1 6111, , 4;,
! ,1 - ,
−1
<
−3
=3
−1
3
−1
!3-113 ! <+,1 3 =!
$(
(60)For Peer Review Only
IUPAC GB3C 2005/OCT/26
$ $ 27%' +./0-)+ (&= 5-&C%&23-&+ 3& 57%/3+2'
839 7%/35() +./0-)+ ,-' 27% %)%/%&2+
6-<=11 -
4 ,146+1<,+/=+! + /
&!#3 +! '! -41 -,+.+ - !
"# 33
6 412 /<48 ,-,1
;,=D
<= - ! +3
/ ' + ( #) , <// ,6 - "% "'=3
12 6/ /1! /"%!$%#' , +!
<6= 1+- ! +3 +
- + - , /! ,1 1
D - M,!:
+ - +01 ,6 <+ ,6=
,6 <, ,6=! ,1 +01 / ,6
-,++ -
14
3 111 - -
6? $! ,1/ ,66,12 ,61+
,1
12
14
! ,++1361,1/
+ , 6,1D n<= W n<
35
= Y n< 37
=! ,1 /
,66, 12 ,6 16 ,1 D
14
14
!
,66 -,6+D
14 63
14 7!
/ ,6 11 / ,++3 / /
,6 ;, +, , !
"#
+
1,+ <=
79 >
−
6?'* / <361 =
3+
+3
,, ++
" 2−
"
−2
,-,1,6 / <,01 =
3+
,11 116J&*K! -
+3
1
−2
3,/
41,13 6J&*K3
+++
1
= !
/ ,++ + ,1 -!
611 7!
"# ∗
3 ∗
<,1=
< %=<,1=, -1 6-
−1
!
< &= X 101 ,/ ;,! / - ?
+ - +1,! , - X1+1
;,431#! )! <=3+!%#! nB,01,-nBLQM3
4
ξ= 0 !
< '=ξ∞ ,-ξ L0M34 +!
$*
(61)For Peer Review Only
IUPAC GB3C 2005/OCT/26
.1,6116+ / ,6Q<
#! )! <=3 +!%#=!
"#
VII
3/<U =3
−II
3 0
+ / - ,1 - ,Q1
-4D
-,++ ,6
-,6+ ,6
/ ,++ /,63 1,63
/ ,6+ ,6- +< #! )! <=64=
8339 /0-)+,-' @('235)%+ (&= &*5)%(' '%(523-&+
+ + +
+
+
+ p¯ + ,
+
<
3
2+ =
, / ,
−
+ + <
4
2+ =
, n¯ + <= , e
−
−
1, , ¯e
6+1<,+/=+<6,+&3+! "=! /
- + 11 11/ ,++ Y3 −3 )P !/! +
+
0
−
3 ! -
6+1 ,14, /3 - ++ 1/
+! ,- 11 - ,, 1/
-,1 J')K!
/ - +1/ , ,16 -4D
,1
/+ , ,// +
;, ;,
0 ,1
"# 14
<,+= 17
3
59
<3 = 60
23
<3"= 20
3 31
< 3+= 29
, 11 - 7< #! #3 +!&#=!
"# 14
7N +→ 17
8O + p → + Y Y¯e
83339 7%/35() ,-'/*)(%
- -3 -, 12 /D
<= ,3 - 13 !
,6 - <4 /= 11 / ,6+3 ,
6/ 1! F,+ - +! / ,6 -
111 / ,++ -,! - , -
+1 611/ 6!
"# ^323 663 +
3
2− 4
<3=3 < #3#?1++ ,=
∗
2 < / 1.1 ,=
< /.1 ,=
•
< /.1 ,3/ -1 =
•
3 < -1=
%)
(62)For Peer Review Only
IUPAC GB3C 2005/OCT/26
4/ -, - + +/ - / ,6 111 <//1
/=3 +D
2−
4 3<4= 2−
! //1 / ?
11J&*K!
+0 - <3 ,3 = 11 //
< #!&!"3 +! "#= +! U6
+01 6// +1/;,, ,6< #!&3 +!#% 1""=!
"# /< 3
1= , +??
<v= 23J = 6= 1/ 8,1,
v= 2 J = 6
2 +
< 2
1= , 1,6??
<6= -, + - ,6 <
63 +6 - / -=! + 11 /
,6+ < /P , 6/ 1=! 9-, ,: <4
,Z= +01 /,+- < <=1 <=64=!
"#
+
33 0.913^63
-,6,1.+7ρ<24=31-,-,1! @+-/
, - ,6 -, - ,+1 -3 /
-3 + <= <=! -3 -, - ,1
<9/ 24:=! -, 12 1/
- J "3&*3' 3'#KD
7 % "# ,
+ ++ 2
, 4, 363
,, ,, / - 3<=
C H
OH C H
H
H
C OH O
0/,
H3C
HO
H OH
O
+5
C H 3
C O O H
H O H #
< = , 12/ + + + +/,!
.+323321
17
2 ++/, 11
,! ,//1 J $K + - , - +
+6,12,,3,3<=13<=-4
, +?!
<#= +5 Q ,6, +1 + -
++ ,6,+1 61 +- ++!
%
(63)For Peer Review Only
IUPAC GB3C 2005/OCT/26
83C9 1*(23-&+ ,-' 57%/35() '%(523-&+
<= -,+</
/3,311=3, ,! ,6
± <±#=! /4,1 1+1,
3 ;, / ,/ 9: ! #! #! +!&'!
Y>2 →> Y> +>
2 Y>2 W#> ,- , +
<6= 312 6,1/1+1,
;,3 4-4/ /D
2 Y>2 W#> ;,
2 Y>2 →# > -41
2 Y>2 # > 61
2 Y>2 # > ;,6,
,6 ,;,! +1 12
4<4, / /=!
"# 1/ 61 - ;,46
4 - 4
< G#= 2 Y< G#= >2 W> 2 Y>2 W# >
7/+<L+ M=-1-;,!
;,-46,,-,6-
-1 <4 -;,= ;, ±1!
"# < G%=I VII
4 Y<(G%= W< G%= II
2 Y< G#=2 Y< G%=I Y<$G%=2
- +/ , , +1
<;,= 4!
"# I4 Y( W2 Y<%G#=2 YI Y$ 2
−
4 Y% −
Y( +
W
2+
Y<%G#=2 Y$ 2 < G%=
−
4 Y −
Y<(G%= +
W< G%= 2+
Y< G#=2 Y<$G%=2
64/,6-
;, D
"# < G"= 0
<= Y< G#=/ I
24<= W< G&= III
2 <4=3<;=Y/ 0
<=
4 6+ -///3 <=3 +!%$!
./0-)35 -2(23-&: / ;,
0 =
j
νj Bj
4>j 1+1νj+1/,6</
- + - +1,=! ;, +1
4 +6 4D
<= < G#=2 Y<"G#=2 W3 ν<2= W− G#3 ν<2=W−"G#3 ν<3= W+ <= 2 Y" 2 W#3 ν<2= W− ν<2=W−"3 ν<3= W+#
%#
(64)For Peer Review Only
IUPAC GB3C 2005/OCT/26
/ Δnj = nj −nj,0 , - +1, j 1,/ ,
/16 +3 -ξ3,/ ;,
nj =nj,0+νj ξ
.-1+14436,1+1 -4
,110! ,3- <=34ξ W#3Δn<2=W−
3 Δn<2= W−" Δn<3= W +#! <=3 Δn<2= W−
ξ W !
(2'3? -2(23-&: ,? ;,
ννν =0
4<-,=.4A
ij +/,6-
-ij+<+1,=1ννν
,6.4νjk6/,6-j+
k ! @ N
e / +1 /- N
c
6Ne×Ns ! ,3N() =Ns−7<=3/,6 -1+1
Nr3 Ns×Nr ,6 ννν3 11
,+ -! N
e×Nr Q J'"K!
8C9 /-*&2 -, +*0+2(&5% (&= 27% +@%53<5(23-& -, %&2323%+
;, L, - ,6M L ,M <L2/M F3 L;,O
NM=6,16 -/4,++! 4+
-1 L,6 - M! + ,1 611D - +
;, ,1 - , <-4 4,1 , L,6 - M
- L/M=!
, - ,6 ++ ,6 - +01
,6P ++ - ,6 +
- /1 !
+ 11, +! .+ 643 < G#= 23 < G%= I43 !
0 , .! , - ,6
+ ;, 11 - 1+1 +-
16/,!
"# nCl3n<= , - 3, -
n<2= , - 23, - ,
n<24= , - <=24
n<(1/5) I4= , - <=< G%=I4
M<4= -++, 4
cHCl, c<=3 JK , -
ρ<24= 1- ,-,1
</4= 1, -< -=/4
<< G#=/4= 1, -< -=< G#= /4
λ</ 2+
= 1,- < -= /
2+
<< G#=/ 2+
= 1,- < -= < G#=/
2+
/ 10 -, ;, 1;,
n<< G%= I4= W% n<I4=
λ<< G#= / 2+
= W< G#=λ</ 2+
=
[(1/2) H2SO4] = 2[H2SO4]
< +"!"3 +!('!=
%"
(65)For Peer Review Only
IUPAC GB3C 2005/OCT/26
L, - ,-,M 6/,, 6, / + n<=3 n<8=3
n<2=3 ! /, 6/,,! , - +,1
+1 ,, , -, -
!
"# L# -4M +n<2=W#
L)!% - 1,1M +n<= W)!%
L"- M +n<=W"
,,1 6114/ 6/,!
;,pV =nRT 1;,//++3 +1
10 -n,1 1+1 / +< ,- /=3
4 , ,+! A, 16 + - , -,1
J&(K!
8C39 2(2%+ -, (>>'%>(23-&
-4/ ?3 4? ? ,1 + - ///
+J !5K! ++11 -,6 +3 ,1
6+1 <,+/=+ 4, -,+ <+1=!
31 +161 ,6 / / +,
+, ;,1
; ;,,, ;,1
;3 ∞ ;,,, 01,
-1 11 + +
<!!31;,1= + +
- 8,1+ ,
<!!3/ ;,1= ,,6
"# </= 1/ 1/,
CV<-= +- 8,1 ,
Vm<= , - ;,1
U<= / -
2<= /1.1 +,1
2<3 = /1.1
-<;= ;,,,- 1,1.1
<;3∞= ;,,,- 1,1.1 01,
ΔfH−◦<23= 11+ - ;,14
/3 / +3 ;,1 +3 !3 ,1 /
,++31 F7633! 6,11+ +
3! / !
"# V l m3V
s
m, - ;,1 +3!!! - 1+
Sm3S
m + -+3 !!! -+
%$
(66)For Peer Review Only
IUPAC GB3C 2005/OCT/26
16 - /,1 ;,/ 11
J$K1 J%!3 K! 11 - -,1 J !135K1J'$K!
, -* % ,
Q, q B
47 W, w B
/ U ΔU =Q+W B
+ H H=U +pV B
1 T3 I
+,
T
I #
+,
,+, t3θ tG
◦
WTGI−#'"! %
◦
"
+ S 1S W1Q
/T
B I
−1
Q/3 A A=U−T S B $
<Q -,=
F66/3 G G=H−T S B
<F66 -,=
,-, J J =−A/T B I
−1
7-, Y Y =−G/T B I
−1
,- γ, σ γ = (∂G/∂A
)T,p,ni
B
−2
3
−1
;,X X
3<X= X
=X/n
JXKG %3&
+0 ;, X x x=X/m JXKG7/ %3&
+,X β β= (∂p/∂T)V I
−1
+,X α
p αp = (1/p)(∂p/∂T)V I
−1
+63
κT κT =−(1/V)(∂p/∂T)T
−1
+ κ
S κS =−(1/V)(∂p/∂T)S
−1
.+ X αl αl= (1/l)(∂l/∂T) I
−1
,6.+ X α, αV, γ α= (1/V)(∂V /∂T)p I
−1
'
+3
+, Cp Cp = (∂H/∂T)p B I
−1
, CV CV = (∂U/∂T)V B I
−1
< = > Q >0 W >0 / - P ΔU =Q+W!
/ ;, 12 - 1U W bQ Y bW b
12!
<#=+,10169 +,- **)< ?*)=: -4
+0 10 +61 J'%K! 43 *$
th
/ - #))%3
++11"<#))%=- O,-1 O3
?*) - +;,: - 10!
<#))%= ! H)%H"" J'&K! 10 - - +
+ - 1/ 43 ,1 - Q - 0.1 + -
+;,:!
<"=;, L/1 +,M!
<$= , F - Q / -
3 1-, A - !
<%=10++ +, ,6! 43 + - 1+0 ;,
< !$3 +!&= ++1 ,! n , - ,6<
%%
(67)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
- + γ,(κ) γ =C
p/CV
B,? X μ, μ
μ= (∂T /∂p)H
I
−1
+4 , P = dQ/dt @
X3
1 B pV
=RT(1 +B/V+
3
−1
(
1 C C/V
2 +· · ·
=
6
−2
(
1@ a (p+a/V
2 )(V
−b) =RT
B 3
−2
*
X b
3
−1
*
+-3 Z Z =pV
/RT
<+6-=
+ X ,(X ) X = (∂X/∂n )T,p,n
j=
JXKG )
;,X
+3 μ μ = (∂G/∂n )T,p,n
j=
B
−1
<+ F66
/=
11 μ
◦
−, μ◦
B
−1
# +
6, λ λ = exp(μ /RT)
<= a a = exp
μ −μ −◦
RT
3 "
11 + H
◦
− H −◦ =μ −◦ +T S −◦
B
−1
3 #
+
11 + S
◦
− S −◦ =−(∂μ −◦/∂T)
p B
−1
I
−1
3 #
+
<,1=
<%=<,1=#! )3 +!$'=!
<&= X ;,3 , JXK! - ;,
,1 +01!
"# ,- >3 V
<>= WV /n
<'=;, X - +3 + X!
<(= - 9+, X: 6101
pVm=RT(1 +Bp p+Cp p2+· · ·)
<*=/-/1@;,-3/1031
X + a1b 1@ ;,
B=b−a/RT
< )=6++ >4,16+01! 66,11/,
+X -X !
"# +, -24 ;,,, 611
V<243;=31 1/,- , -
, V<243;=!
< = 10++ > ,1 +01! +
101 ;, 6+1/+1-1-,<U3
H3A=!
< #=
◦ −
◦
,1 11! ;,+6!
-11 1,1 #! ! <=3+!&)! @11 +
%&
(68)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
11 F66 Δ
G ◦ − Δ G ◦ −=ν μ −◦ B −1
#3 $
/ <-,= %3 &
X- A3A A=−(∂G/∂ξ)
p,T B
−1
%
=−ν μ
11 Δ
H ◦
− Δ
H ◦
−= ν H −◦
B
−1
#3 $
+ %3 &
11 Δ
S ◦
− Δ
S ◦
−= ν S −◦
B
−1
I
−1
#3 $3 % +
;, Q Q=
aν
'
;,6, K
◦
−, K K−◦ = exp(−Δ G
◦
−/RT)
#3 %3 (
;,6,3
+, Kp Kp =
pνB
ΣνB
%3 *
Kc Kc =
cνB <
−3
=
ΣνB %3 *
K
m Km=
mνB < 7/
−1
=
ΣνB %3 *
-,/ f,p f =λ lim
p→0(p /λ )T
-,/X φ φ =f /p
M k
k, = lim
x→0
(f /x ) 3#)
= (∂f /∂x )x
=0
<,1=
< #=<,1=μ ◦ −
11 ;,6,K
◦ −
11 ;, ,13
11 ,6+01!
< "= 10/;,/ +,1+1-6 /1
-1 - 11 + ++,!
;,10a =λ /λ
◦ −
34λ
◦
−= exp(μ −◦/RT)
! 10-μ
◦ −
1+1
- 11 < #! ! <=3 +!&)=!
< $= /! +, +1
+++ ,6+3 !/! Δ
H ◦ −
1 11 + - -P
#! ! <=3+!%(64 ,6+! Δr +1+ 6Δr
def
= ∂/∂ξ!
< %= ,6 +01- ;, ++!
< &= + <1 / /= ,, ;,1 7B
−1
!
1,7
−1
343 , !
3 7W$! ($ 7B< '!#3 +! "'=!
< '=;, ++/ ;,6,!
< (= ;, ;, , - Q ;,6,3 X Q! 1?
, 1+1 - 11 , +01!
J%!K 1 J'$K 6K
◦ −
1
L11;,6,M! +-6K 1L1
;,6,M!
< *= ;, / 1! 10 /,
;,6, - -,/ K
f3 ! +, Kp ++
K
◦ −
6 ;, K
◦
− ≈ K
p/(p−◦)ΣνB3 1, , K
c ++
1 K
◦ −
6 K
◦
− ≈ K
c/(c−◦)ΣνBP 43 -,/ X
(69)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
X
-1 ,M f f =a /x 3#
-1 M
6 γm am, =γm, m /m
◦ −
3##
6 γc ac, =γc, c /c
◦ −
3##
- γ
x ax, =γx, x )3#
/3
I
m, I Im= (1/2)
i
miz2i 7/
−1
Ic, I Im= (1/2)
i
ciz2
i
−3
X3
φm φm =
μ∗
−
μ
RT MΣ m
#"3#$
-6 φx φx =−
μ∗ −μ
RTlnx ##3#"
+, =−(RT /VA) lnaA #"
<,1=
< *=<,1=;,6,-1,-<16/;,6,
64.1+11=-1,6+1,311K
K
<K
◦ −
K
◦ −
+++=! 4;,6,-11
-4 K
3- 61K
31- 1K !
<#)=M4 +1- ?
+1/, - M4 7/
−1
3
−1
3+!
<# =;, ++ +, +3,6 ,3 !
<##=;, ++ ,!
<#"= > ,!
<#$= > 1+1 , ,3 ! /1 - ,!
, +1 </ - =3 6,
,1,/1!
$ $ 27%' +./0-)+ (&= 5-&C%&23-&+ 3& 57%/35() 27%'/-=.&(/35+
1+- ,65 -,1J'$K!
839 /0-)+ *+%= (+ +*0+5'3@2+ 2- =%&-2% ( @7.+35() 57%/35() @'-5%++ -' '%(523-&
6,1 +1 <,+/=+34, -, +<+1=!
1+
Q
6,
1, <- ,=
1+ 1+
%(
(70)For Peer Review Only
IUPAC GB3C 2005/OCT/26
-
/3 -,<1 →;,1= -,
./ - 8,1
/
,6 <1→ /= ,6
<64 4+=
+ + !+!
+Q3+ <;,1 →/= +
8339 %5-//%&=%= +*@%'+5'3@2+
1+.3 ‡3=
++ ++
;,
1
0 1, ∞
+, ,6 ∗
11 ◦−,◦
83339 ?(/@)%+ -, 27% *+% -, 27% +./0-) Δ
6Δ1/.1;,-+! 11
- ,6+ Δ1 / ++!
"# Δ
H = Δ g
lH=H(g)−H(l) - + -+Q!
ΔH =
$)!&%' 7B
−1
- ))
◦
,1 + +,!
64 ΔH
,
6, ,/ 11!
,6+ ,1 / ! ,
Δ
H
101 ;,
ΔH =
ν H = (∂H/∂ξ)T,p
, +- ;, // , ,
- , ;, 10 - ξ , -
,6 ν !
"# 2</= Y"2</=W#3</=3 Δ H
◦
−=−92.4
7B
−1
ΔS ◦
−=−199
B
−1
I
−1
−1
,10;, +/ +.-!
+1 + - ,6+ 111
+Q 12 - / ;, -11!
! +, +! 1016;,
ΔH ◦
− = ν H −◦
ΔS ◦
− = ν S −◦
ΔG ◦
− = ν μ −◦
+ +- - 6! X -
%*
(71)For Peer Review Only
IUPAC GB3C 2005/OCT/26
−A= ΔG= ΔG ◦
−+RTln
aν
1 11 ;,6, Δ
G ◦
−=−RTlnK−◦
! +1, -
X ;,Q3 +!%'!
+ - ,6!
10- + -,6 / J''K!
+1/;,4,6ν-,6
− !
"# 11 + -6, -/,
Δ H−◦<43/3#*(! % I=W−(*)!"7B
−1
3+/
4</=Y#2</=→ 2</=Y#2<=!
16-1 ,6-
-<,,6-+,111
+,=! +1/ ;, ,6 ν
,6 + !
"# 11 +- ,< =
ΔS ◦ −
</233 #*(! % I= W− %$!" B
−1
I
−1
3+/
/<= Y2</=→ /2<=!
/,631 + ,6 +1
, /,1 / +! +1/ ;,
4 ,6ν - ,6 − !
"# 11 <= / -Q -;,1
ΔU ◦ −
<23 =W&#% 7B
−1
3+/
2<=→ #</= Y</=!
83C9 2(&=('= +2(2%+J !5K1 J'$K
11 + - ,6 > +, T, μ
◦
−(T)
3 , -
+,11113+01-4! 1210111
/Q1!
7 ! 11 -/,,63 4+,/, ,3
<+= - +, ,6 > /, + 11 +,
p=p−◦ 6/1 /6! 11 + 101
μ −◦(T) = lim
p→0[μ (T, p, y , )−RTln(y p/p
◦
−)]
7 # ! ! 11
;,1 ,63 +, ,3 - - +,
,6 > ;,1 1+ 11 +, p =p
◦ −
! 11
+ 101
μ (T) =μ∗(T, p−◦)
7 & , ;,1 , 11 -1
1, 6-,! <+= - ,> 11
m
◦ −
3 11 +, p
◦ −
3 6/ 1, ,! 11
+ 101
&)
(72)For Peer Review Only
IUPAC GB3C 2005/OCT/26
μ −◦(T) = [μ (T, p−◦, m , )−RTln(m /m−◦)]∞
+-,>-,-m +,p=p
◦ −
/ +
μ (m ) =μ −◦ +RTln(m γm /m
◦
−)
<,= ,16+-mP6-
;, + - ,/,! - x ,1 +
mP - ;, x + - m ,/,3 x
◦
− = 1
! ,/
11 - , -1 1, 63 10 -
11 , - 11 + μ
◦ −
12 1+1/
4 m3 c3 - x ,16!
8C9 2(&=('= @'%++*'%+/-)()32 (&= 5-&5%&2'(23-&
++ , - 11 +, p
◦ −
3 11 m
◦ −
1 11 c
◦ −
3 ,/ , +01! +3 6?
,/ +++ / +, ,
p−◦ = )) <W 76=!
+3 43
p−◦ = 0.1 = 100 <= 6=
m−◦ = 1 7/
−1
c−◦ = 1
−3
, - m
◦ −
1 c
◦ −
, +1! , - p
◦
− =
)) 73
1 *(# J !5K31 11 - 6,/ 11!
*(# 11 +, 4,, p
◦ −
W ) "#% <W 31
=! ,- p
◦ −
,16+01!
-,+1/12p
◦ −
161 J'(\ ()K! 4,
- p ◦ −
3 )) !
8C39 3-57%/35() +2(&=('=+2(2%+
+11 +/1-! +
- 1/ , J
+ KW )
−7
1
−3
!
,6/,+1 /- +3 ++
- +3 <3432
−
43 2− 4
3−
4 =3 +! 111
- ,6+01 J( 3(#K!
8C339 7%'/-=.&(/35 @'-@%'23%+
U, - ;, + ++ - ,6
, ,! 6,.3!/!J("\ ('K! +67
+/ 11 , J((3(*K!
8C3339 %,%'%&5% +2(2% 8-, (& %)%/%&29
11? +, - /
+, J $K!
&
(73)For Peer Review Only
IUPAC GB3C 2005/OCT/26
)
1 / 61 +, J !37K J*)K3
4+/! 1/1/+/J* K
1 - +/ - J*#K! / -
,1 76/ J*"K!
, -* % ,
- / -;,X
.
X X. W1XG1t <=
-
.
ξ ξ. W1ξG1t
−1
#
- / rB, vB rB W1cBG1t
−3
−1
"3$
<1, =
- <61 v, vc v W
· ξ /V −3 −1 #3$
, = W ν
−1
B 1cBG1t
- <61 v, v
C vC =νB−11CBG1t 3
−1
,6=3
< =
+1 - mB, nB v=k
cmBB %
1- m, n m=
mB
3 k, k(T) v=k
cmBB <
3
−1
=
m−1
−1
&
X
< =!/! - +,/ p˙W1pG1t3 -4 ,
−1
3- +/
1SG1t ,B I
−1
−1
!
<#= , +013 - ;, ++3 //
;,!
<"= 61 10++ >!
<$= rB v 101 6- ++,3 ,6
,- !3 /, 10! - 12 101
1/,1 ,6+3 !/! v
p = νB−11pBG1t3 !
6101 - - 741 ?1+1
- +01 ;,P ;, - - -4 -
0 - , V ! ,6 1,
11P + 3, 843 21, +,1 ,+, + ,
67 , +34 ++/ 6;,
(dcB/dt)total = (dcB/dt)reaction+ (dcB/dt)transport
<%=6++>!6m,11-,4n-,
,6! 1-101 - +,4++! m6
,6!
<&= k +?.+ - A ,, ;,1 <1
3
−1
=
m−1
−1
, <
3 =
m−1 −1 < 3 , −1 =
m−1
−1
! L,M
,3 6, - ,11 - ,/ - +1 ,/!
k(T) +, 1+1! -;, ;,111
/!
"# 1 k= 10
8.2 3 −1 −1
/<kG 3
−1
−1
=W (!#
k= 10
−12.6
3
−1
/<kG 3
−1
= W− #!&
(74)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
- kuni, kuni(T, cM) v=kunicB
−1
'
,,
/ +, k∞ kuni(cM → ∞)
−1
'
4 +, k0 v=k0cMcB
3
−1
−1
'
>Q k, kB BI
−1
t1
/2 c(t1/2) =c(0)/2
.3 τ Δc(τ) = Δc(0)/e (
-3
-<,= EA, Ea EA=RT
2
1<lnk=G1T B
−1
* /
+?.+ -3 A A=kexp(EA/RT) <
3
−1
=
m−1
−1
*3 )
-;,
-1 + 1, r
1 dAB dAB=rA+rB
σ σ =d
2
AB
2
+1 cAB cAB= (8kT /μ)
1/2
−1
#
64 1>
-;,
- zA(A) zA(A) =
√
2CAσc
−1
- 4> zA(B) zA(B) =CBσcAB
−1
<'=-,,41+1,+cM-
+ ! kuni(T, cM) +Q +, 9+,: 1+1!
/cM(→ ∞) 1+1! 4cM(→0) /+1 -4
+ cM! 10 11 k0!
<(=τ 101 +,6Δc- G - ,
Δc(0)! ,61Qt→ ∞3113
/ ,6<+=! -
,6 1/,1- !
<*=,10/;,
EA=−Rd(lnk)/d(1/T)
, / ,1 - + ;, 101
6! + ;,412 L /M3,
k(T) =A Tnexp(−Ea/RT)
6/ ,1! , + A
3 n3 E
a +, 1+1
+!
/,1-/1++/+
< / - / 6=! L /M E0
/ +-13 6, Ea ,1! ,3 E0
,1 - Q + / -1 !
, 11 +- / /
1 <,=/ - ;,1016!
EA +, 1+1 EA(T) !
< )=A +, 1+1 / A(T) !
< = σ + 13 6, /
/ 1+1! -, 10 +, 1+1 /
3 &! C ,6 !
< #=μ 1,1 3μ=mAmB/(mA+mB)!
&"
(75)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
13
,6
- ZAA ZAA=CAzA(A)
−1
−3
"
- 4> ZAB ZAB=CAzA(B)
−1
−3
"
-;, zAB zAB=ZAB/LcAcB
3 −1 −1 "
- + λ λ=c/zA
++ b $
/ / θ 31 %
12 I
ji Iji=1σ
ji/1
2
−1
&
σji σji=
Iji
2
&
/ '
+66 Pji Pji=|Sji|
2
&3 '
11 + Δ
‡H−◦,ΔH‡ k(T) = kT
h exp
Δ‡S−◦
R
exp
−Δ‡H−◦
RT B −1 ( - , - Δ
‡V,ΔV‡ Δ‡V =−RT(∂(lnk)/∂p)
T
3
−1
11 Δ
‡U−◦,ΔU‡
B
−1
(
/ -
11 + Δ
‡S−◦
3ΔS ‡ B −1 I −1 ( -
< "= ZAA ZAB ,6- > + ,
/ ,3 /4 + -, >! ?61
4!
< $=++bQ11,644+P101
1- ++4,1,-+ 4,1816
!
< %=θ= 0 + 18!
< &= ;, - 1
! i j 1 +1, +3 Ω 1 /P
1σji/1;, <1 +,+1/=1116<1+ ,
+=! / + i=j! >Iji σji 1+1 / -
31 64 I
ji(E) 1σ
ji(E)! F1 +-
X -/ 1+1
kji(T) =
8k
BT μ
1/2 ∞
0
E
kBT
σji(E) exp(−E/kBT)
dE
kBT
4 E / μ 1,1 ! /
6+1 /1σ
ji34 ,1
,- -;, ,1 13 #!
< '=/.,1;,,1,-/J*$K! ,
†
W 1! Pji = |Sji| 2
+66 + i
/j!
< (= ;, Δ
‡H−◦
3 Δ
‡U−◦
3 Δ
‡S−◦
1 Δ
‡G−◦
,1
! ,1 !
64 k1 ;,
k=κ(kBT /h) exp(−Δ‡G−◦/RT)
(76)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
11 F66 Δ
‡G−◦
3ΔG
‡ Δ‡G−◦ = Δ‡H−◦ −TΔ‡S−◦
B
−1
(
/ -
, + q
‡, q‡(T) k∞=κkBT
h
q‡
qA
exp(−E0/kBT) (
-,
κ3γ κ=
k∞h
kBT
qA
q‡ exp(E0/kBT) (
X
, + q˜ q˜=q/V
−3
(
-, +,
+0 kuni(E, J) kuni(E, J) =−
d(lncA(E, J))
dt
−1
*
- ,, ?
E, J
+0 kbi(Et) kbi(Et) =σ(Et)
2Et/μ
3
−1
- 6,?
/ Et
1- ρ(E, J,· · ·) ρ(E, J,· · ·) = dN(E, J,· · ·)/dE B
−1
*
,6<,=- N(E)3W(E) N(E) =
E
0
ρ(E) dE *
1- ρ
‡(E) ρ‡(E) = dN‡(E)/dE
B
−1
*
-
,6- N
‡(E)
3W
‡(E) N‡(E) = E
E0
ρ‡(E) dE *
-
,6- + W(E) W(E) =
a
H(E−Vmax
a ) *
16
KM KM= (k−1+k2)/k1
−3
#)
<X= #3 Kf i −
d
dt =#
−1
#
;,, 13 φ ##
+
8, kf
d[hν]f
dt =kf c
∗
−1
#"3#$
, - τ0 τ0= 1/kf #"
, 41 f =kf B #"
+141 p3diss p=kp B #"
< (= <,1= k - 0?1 ! n
th
1
61 6,+ 4<c
◦
−)1−n
! 6, / ,+
V
◦
− = (c−◦)−1 = (kT /p−◦)
! κ X3 Δ
‡G−◦ = Δ‡H−◦ −T Δ‡S−◦
!
11
◦ −
13 ;, -;, Δ
‡H
3 Δ
‡U
3
Δ‡S Δ
‡G
! 43 - +0 - 11 6/,
, - ;,! - p
◦ −
1 c
◦ −
/ , - Δ
‡H−◦
3
Δ‡S−◦ 1Δ
‡G−◦
!
-, - , ;, - k∞
/ - ,, / +, - 6,
<- 4κ= 1 ,1=
&%
(77)For Peer Review Only
IUPAC GB3C 2005/OCT/26
<,1=
< (=<,1=
kbi=κ
kBT
h
q‡
qAqB
exp(−E0/kBT)
4 q
‡
+ -, - q
‡,qA,qB
+ -, +
, - + >! E0 /
3644,1,! 312
- Q+ - Q+ -!
< *= - ,, + -
6-,4101 / E <1+6/1 ;,,,6,
/, , J != cA(E, J,· · ·)! + ;,
- -47 -;,?;,6, 3?+/?I?
,<I=- 161<=! ,,
/ I.+
k(E) = N
‡(E)
hρ(E)
ρ(E) - - ,3 N(E) ,6 - - ,
4/ E3
N(E) =
i
H(E−Ei) = E
0
ρ(E) dE
1 N
‡(E)
+1/ ,6 - - ! -47 -
16
k(E, J) =κ W(E, J)
hρ(E, J)
Vamax ,- + - 16 a3(x) -, <
$!#3 +! )'= J /, , ;,, ,6 J*%K! -,
- 61J ++/ !
<#)= - - Q
k1 k2
Y <= Y
k−1 k−2
4 Q3 ,63 Q?,6+ +1, <k−2
=!
<# = /Q1 173 ;, 64 ;,3
= (c1, c2,· · · , cn)
T
1 X K
f i
!
<##= ;,,1 φ 101 / * 1116
J%&K! + 101
φ= 1ξ/1t
1n
γ/1t
4 1116 !
<#"= + +, <8,= - -
.1 c
∗
d[hν] dt =−
dc∗
dt =kfc
∗
-,41 -., -Q 6+
8,! +1 p +1 kp! 43
41 6, +!
&&
(78)For Peer Review Only
IUPAC GB3C 2005/OCT/26
$ $ 27%' +./0-)+ 2%'/+ (&= 5-&C%&23-&+ *+%= 3& 57%/35() 63&%235+
111+ 6-,1 J*"K!
839 )%/%&2(' '%(523-&+
, , + !
10,134 4+44 /!
,6 - + - 1 -
!
"# → >Y ,, < ,=
Y>→ Y 6,
Y>Y→ Y , < ,=
8339 -/@-+32%/%57(&3+/+
,6 + ?
! + 3 +4
,1! ++-,1
3 !
"# + +1 41
→ >Y >Y →
+,
>Y
43,-,71/,-;,6,613
4 4 114 L;,M /
>Y =>Y
@ + ,1,+4
- !
"# → >Y ,,
>Y → Y 6,
= Y < ,=
-, ,-, 1/, ;, 10/
- ;,10/ 4!
"# 6- /+,
3 Y3 → 26
14! - , ;,
# 3 W26
10 - /
vC =−1
2
1CCH 3 1t
=k CCH2 3
<,1=
<#$=,1,-,-,6-+34
+1 - +3 , - / +1
/ Lhν - +4-;, ν!
&'
(79)For Peer Review Only
IUPAC GB3C 2005/OCT/26
89 - , ;,
3 W< G#=26
10 - /
vC =−1CCH
3 1t
=k CCH2 3
k
= 2k
!
+3X1014/;,!
114.+;,112;,
16/,! -13X
,1 ;, <- =! 43
+6 , ;, ;,!
"# , - 1/
YY → 2 Y
1 4! ;,
#W 2
1 10 - /
vc=−1
2
1[H] 1t
=k[H]3
6, Y → 2 ;, : ?
< ,7 =3 , ! ?
+ ,1 Q1 , X + A → X + B ;, A = B
1 v
c = −d[A]/dt = k[A][X] (= d[X]/dt = 0)! /3 ,,
→>.3 6, 4,16 : !
&(
(80)For Peer Review Only
IUPAC GB3C 2005/OCT/26
+3 / 161 J !K
J(*\ * 3*&K! 01 - // J*'K3 - 1,
+?/J*(K3-,J**K1-+1
J ))K!
, -* % ,
/3 e
+ /
1 F F =eNA
−1
/,6- z zB=QB/e
/3
Im, I Im = (1/2)
i
mizi2 7/
−1
Ic, I Ic = (1/2)
i
ciz2
i
−3
#
m± m
(ν++ν−)
± =mν++mν−− 7/
−1
"
γ± γ
(ν++ν−)
± =γ+ν+γ−ν− " X
a± a±=m±γ±/m
◦ −
"3$3%
- a(Aν
+Bν−) a(Aν+Bν−) =a
(ν++ν−)
± "
+ + +=−lg<aH+= %3&
, + ψ U '
,- + χ U (
+ φ φ=χ+ψ U
U+ 12 Δψ Δ
ψ=ψ
−ψ U *
< = 10++ >!
<#= -, ,3 6I < ,6+=3 6I
μ<4,116I=,1-/61!
<"=ν+ ν− ,6 - +-,,- ν+>ν−!
"# 2<4=3, ν+= 2 ν−= 3!
m+ m−3 γ+ γ−3 X - !
-
ν+ >
ν− m3 m+ =ν+m m− =ν−m! 10 ,1
- c±!
<$=m ◦
−= 1
7/
−1
!
<%= 11, a+, a− X γ+, γ− +?
,6!
<&=10-+1,1#! "! <=3+!'$! 6+.+
/ ,- -+ ;, < !"! 3+!%= 4?
61 +1 <,+/=+!
<'=ψ
+ -+ 1, /Q- +!
,1 - ! +3- 1,/ + / Q
1 1,r3+1 ,3ψ=Q/4ε0r!
<(= ,- + 101 47 <111 /= -
1 <!! = + / ,/ 1+ + 64 +
! 6, , -χ 6113 12,6!
<*= Δψ , + 12 1, / + ! ,6
;,!
&*
(81)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
F+ 12 Δφ Δ
φ=φ−
φ U )
+ μ
B μB = (∂G/∂nB)T,p,nj=B B
−1
3 Wμ
B−◦ +RTlnaB+zBF φ
,- / σ σ =Qs/A
−2
#
1 + E, U U "
+ 12- Ecell, Ucell Ecell=ER−EL U $
+
,6 - z, n z=|νe| %
</ ,6=
11 + E
◦
− E−◦ =−Δ
rG−◦/zF U &3 '
< )= Δφ + 12 64 + 6,7 + P
,6 - +- +!
< = + - > + + F66 / -
! + L +M3 1 μB3 ,1
1 - + F66 / 1+1 + φ
+! 12 - + - > 64
+ - 12 +1 12 + /
μB−μ
B=μB−◦ −μ
B−◦ +RTln
aB/a
B
+zBF
φ −φ
/ +6 + 1+1/ + -
1+1/ +3 6, +6 ,
aB-3+12644+ -12+!
+3 43 4 1013 ,+
+12+3 ;,6,4/1 >64+
1 + +!
< #= Qs / - -3 A ,-! -
1, 13 / - 1!
< "= 6, , - + ,13 E +1
+ - - 13 !/! - 11 1/
<= < #! "! <=3 +!'"=! + - + 1,1
J*(K!
< $= - 1/,1 ,6+ <-=
1 </=3 1#! - + - ?1 1/
< #! "! <=3 +! '#=! EL ER + - 1!
//3 / , 11 U! / ,
Ecell -Q, 84/,/3/-1;,66/
613 - 1- < -=! -
6- /113 + 12 -!
< %=z<n=,6-6114! +
/3;, |νe|34νe,6-1!
n ,14 , ,- ,6!
< &= ◦ −
1 ◦
6 ,1 11 ! ;,+6!
< '=11+ ,- ! - 1,1 11
1! ΔrG
◦ −
11 F66 / - 1,3
4+-111/1<#! "! <=3+!'"=! ?
1+ ! -,84,/31/
')
(82)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
;,6,1 Eeq Eeq =E
◦
−−(RT /zF)
i
νilnai U %− (
+ <- ?
=
-+ E
◦
− E
eq =E−◦ −(RT /zF)
i
νilnci U %3 *
;,1 5,+ Ej #)
, I I =1Q/1t #
, j, j=I/A
−2
##
-1 , IF IF =Ic+Ia #"
1, kc Ic=−nF Akc
(cB)nB <= %3#$
.1 ka Ia =nF Aka
(cB)nB <= %3#$
-X α, αc αc=−(RT /nF)d(lnkc)/dE %3#%
+ η3E
η η=E−Eeq U
- + b b= (∂E/∂ln|IF|)c
i,T,p U #&
-X kd kd
,B=|νB|Ilim,B/nF cA
−1
%3#'
< '=<,1=-;,6+6,14+11/
<.++6? 5,=1;,6 4+
61!
< (=;,!
νilnai-134ai
-+7/+Pν
i ,6-+;,
13 41,3νi +-+1,1/-!
;,6, + , !
< *= E ◦ −
4 ,1 .+ -
, + 743 6, ! , 1+1 + -
,! ci 13 6/ Q1 ,/
1611 c
◦ −
3,,c ◦
−= 1
1
−3
- ,6 +!
<#)=Ej F+ 12 64 , !
<# =Q /-1 ,/ - !
<##=3 ,1 3dI =·ndA3#!"3 #3+! &!
<#"= IF , ,/ 1|, -3 ,/ - /
1, +1/ Yn
− →
+1,! Ic +
, 1, 1,3 Ia +,1, 1!
> 10 Ic / Ia +! ;,6, +3 Ia = −Ic = I0 <
./ ,= ja =−jc =j0 <./ , 1=! I j /
,3116,6+ 311 ,6+33 !
<#$= ,
−1
! n < z= ,6 -
-1 c
B +3 nB
1 - + >! -,1 kred, kf
− →
k <- kc=
1 kox, kb ←−
k <-ka= 11!
<#%=α αc 6! /,
101 αa = (RT /nF)d lnk
/dE
! + αa = 1−αc!
β31-X3α
i -+i34
-1!
<#&= - + b +;,- 47 - 611!
<#'= - X 8, 111 ! 1?
-3 kd
,B = DB/δB δB 12, <4 1+1=
DB 12, X ->! - J*)K!
'
(83)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* % ,
7 + ζ U
<Q +=
1, κ,(σ) =κ
−1
##3#(
u,(m) uB =|vB|/| |
2 U
−1
−1
3#*
1,3 λ λB=|zB|F uB
2
−1
3")3"
1,
-
1, (A
ν+Bν−) =ν+λ++ν−λ− 2
−1
3")3"
+,6 t tB=λBcB/
i
λici =jB/
i
ji
<#(=1,4-1+0 1,! 01/ !
<#*=vB / - >1 | | 01/4 +
1!
<")= , 2
−1
- ,1 - 1,! 1, ;,
κ=λici!
<" = + +- 1,-! 11+
61/zB - -/,6zB31 Q /3
- + 1, - +,3 6, , 4,16;,1
λ(K
+), λ(1/2 Ba2+)
3 λ(1/3 La 3+)
! ;, 1! !
$ $ 3>& (&= &-2(23-& 5-&C%&23-&+ 3&%)%52'-57%/3+2' 1
839 )%52'-57%/35() 5%))+
- <,, = 1,
1, <=! , 84 ,/ Q
?Q! , 84 +
,+, / /3
/ /! +
- /4 61 <+ /= !
8339 )%52'-=%
, ,/ - 13 <= 1,
<,,=1.1<=- 641,
1 1,! ,, -1 !
83339 %@'%+%&2(23-& -, %)%52'-57%/35() 5%))+
+1 61/ , -4/ +D
"# <= |2</=|<;=|/<=|/<= ,<= |,4<;= S4<;= |S<=
,<= |,4<;= I<; = S4<;=|S<=
/ <|= ,1 ,1 + +6,13 11 < =
+ 5, 64 ;,13 1,611 < = +
;,1 5,3 ;,1 5,+ ,1 1!
1
1 4L7 M - *%" J ) K!
'#
(84)For Peer Review Only
IUPAC GB3C 2005/OCT/26
83C9 -2%&23() =3E%'%&5% -, (& %)%52'-57%/35() 5%))
+ 12- ,164
/?11-1/111-?
1 1! + 12 6,1 64 +-
- +! +3 44+-++31
- !
6,1 ++ | + 12P ,
+1 + -1!
,12-12,-1-,3;,1
5, +3 Ej3 ++ 4 , - 12 +
+161+/1./! -;,6,61
5,3 ,1 ,74 5, +! 61/ <3 - +3
+, <== +1 Q 6Q
6, - <;,1= 5, + - - ,
,1 + 12! - - ,3
1 16,+ 611, ;,6,/+!
8C9 2(&=('= @-2%&23()-, (& %)%52'-57%/35() 5%)) '%(523-&
- , 84 ,/ / - ;,6 -
1 613 + 12 - F66/
- 6;,
ΔrG=−zF Ecell,eq
,/5,+//6!
7++,3ΔrG/ 1Ecell +! -4
ΔrG +1 Ecell /! ;,6,+ - /
Ecell,eq=E−◦cell,eq−
RT zF
i
νilnai
4ai-+7/+1νi
,6-+;,4-< %1 &3+!')=!
8C39 2(&=('= %)%52'-=% @-2%&23() 8-, (& %)%52'-57%/35() '%(523-&9
- 3661 11+3101
11 + - + <-?= - -
1/ <=11 /1
;,! +4.1-,1/!
11 1/ - +,1 ,-
+
,1,1 42 /4-,/3-1 11 +,- )
5
<#! ! <=3+!& =! 1;,6,41
1/
|2 | +
z+ |
1
z++ (z/2)
2</=WY z +
1/6661E<
z+
G=36,1-6,161!
11 1/ 101 ;,, ,!
- ,/ + ;,,1?;,, 3J* ) K!
'"
(85)For Peer Review Only
IUPAC GB3C 2005/OCT/26
8C339 &-=% 5(27-=%
1 ++1 ,/
, 84! ;,6, +, + , + ,1!
+1/ 1P
+1,1</=.1<=! 14
+1/1,4,+1,13
.1-3 1311 ,/.,!
84 - / < += +3 / 84 -
1 < / 1= < + 1=3
.1-1<+1= 6.,1,1
</ 1=!
/6 , ,,3 +
1 1,/ 1/ 1 1,/ /3 / 1
1,/ 1/ 1 1,/ /! 1 -,3 11
/6 + / < += ,1!
11- +3 J*&K!
8C3339 %<&323-& -, @J )#K
;,+ 101 - -1/ ,D
+ = −lg(aH+) =−lg(mH+γ
m,H+/m−◦)
4 aH+ - 1/ ,3
+
<;=3 γ
m,H+ ?
X-
+
<;=6mH+! 11m
◦ −
6
;,
7/
−1
! +101 - ;,6,11+13
6 ;, /11 10!
- + + 11 ;, ++ - + -
9+1-,: J )#K3,/-,6-,-,
1 ,! - +
,6,11 1,- 1!
+1-,-+,-4,-3
74 - J )"KD
|2 |>,23
− |
/|/
++ - ;, +
E=E−◦ −RTln 10
F lg[(mH+γH+/m
◦
−)(m
Cl−γCl−/m−◦)]
4 E + 12 - E
◦ −
11 + - /|/
1! ;, 6/1
−lg(aH+γCl−) =
(E−E−◦)
(RTln 10)/F + lg(mCl−/m
◦
−)
, - E 1 ;, −lg(aH+γ
Cl−) 61 +
mCl−/m−◦ = 0! ,-γ
Cl− ,1,/ >?F,// J )$K 61
6?C7! −lg(a
H+) ,11101+<=34 /0
+ 11! , + )!)) −lg(aH+γ
Cl−)−◦3
1 ±)!))" +3+!
-+11+6,2,+++;, ?
,1/+,1631++6->?F,//
'$
(86)For Peer Review Only
IUPAC GB3C 2005/OCT/26
-lg(γ
Cl−)! ;, /,
0.17/
−1
! 116,2,11;,1 5,+
,1 ;,1 5,! 113 +<=3 63 6,
/,,1 ,!
+,/,/;,15,43;,3
;,1 5, +3 Ej3 + J )#K! , - + +-1
,/ |2 13 6, / <
+
?= 13 +
- <1EG1+= ,, - +! , /-?
/ -,1 , ,/ !
3+-,-+131-,6;,?
,3 + , - +1, 671 +116
,67 -+!
-, - 1121;,,?/ , J )%K!
'%
(87)For Peer Review Only
IUPAC GB3C 2005/OCT/26
1 /61 J !?K1
J )&\ )*K! Q 161 J )K ;, ,
J K!
, -* % ,
+0 ,- a
, a, s a=A/m
2
7/
−1
,- , -> n
#
161, - > n
#
,- , -> n
σ
"
,- ,(
σ)
=n
σ/A
−2
"
->
,- ,(
σ)
=
i
i
−2
+, a, σ a =A/N
a
2
$
+, a
, σ a =A/N
2
$
01
,- / θ θ=N
a/N
$
/ θ 13
0 t, h, δ
7 -<, τ, δ, t
-=
,- γ, σ γ = (∂G/∂A
)T,p,ni
−1
3B
−2
-
0
= (∂G/∂A)T,p,ni
−1
%
6 / - LD LD=κ
−1
&
12,
/
,6?/ Mn Mn=
i
niMi/
i
ni 7/
−1
?/ Mm, Mw Mm=
i
niMi2/
i
niMi 7/
−1
z?/ M
! M!=
i
niMi3/
i
niMi2 7/
−1
1 X s s=v/a '
1@ λ B
11 1@ β, B B
1@?7 A
B
,- +, =γ
0−γ
−1
(
< =,6+1/,-46+1+-+,!
m 1/ - 166!
<#= , - n
1+1 /1 ,- #! )3
3+!$'! <"= , - n
σ
1 1+1 ,1 10 + - F66
,-! / , - > ,- - > ,
4,1++ 46,7+4/,/,+F6611/,-!
'&
(88)For Peer Review Only
IUPAC GB3C 2005/OCT/26
==323-&()'%5-//%&=(23-&+
,++1++-, ! +-1+
6 +16 ,++ !
"# Q/ - - A
, - 161 ,6 n
, - 161 2 n
<2= n<23=
+, > a<>=, a
,++σ ,1 ,- ++ F66,-!
"# ,- , n
σ
<F66,- ,= ->
/ , -
1 1+1 + - F6611/ ,-!
43 4;,3
"#
1
"#
<1 +1/n
σ()
1 n
σ()
=36101
4<J !K=!
()
1 ,-
- >4 + + 1+ ->P ,-
,-
= 0 !
()
,- ->3
+ 1,1 1+- >P ,- ,-
=
ii= 0!
+- + <,,= 116+1/,++ 1!
"# ,- -+ γ
- 64 + γ
6 - ;, 111 6,- ,, +1/
P , ,8.!
"# - ++ s
(= ˆs
) =S
/A
-4/ 66 ,11 D
/,
+ +
+Q + - Q/
<,1=
<"=<,1= J !K3 11 +!''!
<$=N a
,6 - ,<N
a =Lna
=3 N
,6 -161 ,
01! 10 ++ >!
<%= ;,3 Af - 0!
<&= / J K J )*K / / J )*K LD ++
F,?+ - 1, + /3 #! "
+!&*!
<'= 103 v - 1 a - - -
-,/! 6-/1XJsK3-1,11
X s
◦
31- 1,1/ X Js
◦
KPJ !K - -,1!
<(= 103γ 0
, ,-1 γ -1,-!
''
(89)For Peer Review Only
IUPAC GB3C 2005/OCT/26
$ $ *',(5% 2'*52*'% F G
839 3&>)%;5'.+2() +*',(5% (&= C%52-' =%+3>&(23-&+
" 1<hkl= ,1 +- ,- <hkl= 6,7+!
- ?;, ,- 1/1 chkld! U 1/1 JhklK
?;, 1< hkl >!
8339 -2(23-&+ ,-' +2%@@%= +*',(5%+ 8,-' 3=%()) 2%'/3&(2%= 0*)6 )(2235%+9
++1,-<-/-?/+1-641=4
/ <hkl= 41 +1 - / 4??1 - <h
kl =
-+-1<h kl
=- +! +1/ ,,-
<hkl= Wn(h
kl) × <h
kl =
4 n, 41, - 4!
"# <'%%= ,- - - 134< = 11 < ))=
1+- 1/1 + &< =×< ))=!
- +.,- 3,/ 1+
1+1 4?1 - <h
$k$l$ =3<h
%k%l%
= <h &k&l&
=D
<hkl= Wa 1
λ(h$k$l$ = Ya
2
μ(h%k%l% = Ya
3
ν(h&k&l&) !
- a
+ 1+ X - <hkl=
?1.3 ,6+λ, μ1 ν -Q -#
, -!
"# < )3(3'=,- - - 13 4< =1 1+ Q/Q///
4/ < ¯1= < ))=3 1/1
< )3(3'= W[(15/2)15(111) + (1/2)1(11¯1) + 22(100)].
83339 -2(23-&+ ,-' +*@%')(2235%+ (2 +*',(5%+
.D #,+46 1, 2 6,7?7,64#
61,20 1 =m111+m1221 2 =m211+m2223,10/
M =
m11 m12
m21 m22
,;, +0 ,+! -
/3 ,+ 1, 4,6 !
@1D ,+661i
b1
a1 ×
b2
a2
Rα◦34i
1 ,+ i + - + ,+ <+ -1++1= α
/ ,6 6<+ 1++1 4α= 0=!
"# 671 461 ,+ ,1/ -
;,! ,+ 61/1
1 1
−1 1
,4
;, @16 <
√
2×√2)$% ◦
1+<#×#=!
'(
(90)For Peer Review Only
IUPAC GB3C 2005/OCT/26
83C9 /0-)+
1,2 #,6
∗
1, ∗
2 #+,6
1, 2 #,+6
∗
1, ∗2 #+,+6
$ #+
hk #1
hkl "1
M - ,+
z ++1,
,-θ ,- /
'
6 +,
Δφ(
47 -, /
λ
-+
φ(
47 -,
'*
(91)For Peer Review Only
IUPAC GB3C 2005/OCT/26
11 / 11
J$K1 J%!K! , -++
6-,1 J**K!
-4/ ,1 10D <m=3 <t=3 , <V=3 <A=3
1 <ρ=3 +1 <v=3 / <l=3 <η=3 +, <p=3 - - - <g=3 ,6
.+ X<α=3 +, <T=3 ,-<γ=3 +1- ,1<c=3 -+
<λ=3-;,<f=312,<a=3X <h=31,<k=3
+0 + +, <cp=3 12, X <D=3 - <x=3
-X <kd=3 +6<μ=3 1, <κ=31 /8,.1<B=!
, -* % ,
8,.<- ;, X= JX, J JX =A
−1
1XG1t JXK
−2
−1
, 84 qV,
.
V qV =1VG1t
3
−1
84 qm,
.
m qm =1mG1t 7/
−1
-X kd kd W <q
m/A)(1c/1λ)
−1
7/
−1
2
−1
#
843 , P =1QG1t @
+4
8, Jq Jq=/A @
−2
1, G G=/ΔT @I
−1
R R= 1/G I@
−1
1, λ, k λ=−2Jq/(1TG1l) @
−1
I
−1
X - - h,(k, K, α) h=Jq/ΔT @
−2
I
−1
12, a a=λ/ρc
p
2
−1
12, X D D=−Jn/<1cG1l=
2
−1
3 η η=−τxz(∂Vx/∂z)
−1
"
6,7 κ κ=−τ
xx(∇∇∇ ·)
−1
"
12, X D
D
=Jxc−1(
1T /1x)
−1
2
I
−1
−1
< =8,.-,,-3JN3144,161
, ,73 -2,,/,-! ,1/.+,3
JN1t3-,-/3,-01,-,,+1,-+,1
,-.+, +1,++,68,.3JN3
JNt =C(u/4)t = (u/4kT)pt3 C ,6 - ,3 u / +13
k >Q T 1+,! ,/, <6=
+1 +,- ,- / )
−6
- 1!
<#=c , !
<"= #!#3 +! $Pτ !
()
(92)For Peer Review Only
IUPAC GB3C 2005/OCT/26
$ $ 3/%&+3-&)%++ 2'(&+@-'2 1*(&2323%+: *(&2323%+ -, =3/%&+3-&
, -* ,
1,6 ( ( =ρvl/η
, ,6 Eu Eu= Δp/ρv
2
,1,6 F r F r=v/()
1/2
F-,6 Gr Gr=l
3gαΔT ρ2/η2
@6,6 W e W e=ρv
2l/γ
,6 M a M a=v/c
I,1,6 Kn Kn=λ/l
, ,6 Sr Sr=lf /v
, ,6 F o F o=at/l
2
O ,6 P e P e=vl/a
/,6 Ra Ra=l
3gαΔT ρ/ηa
, ,6 N u N u=hl/k
,6 St St=h/ρvcp
, ,6- F o
∗ F o∗=Dt/l2
-O ,6- P e
∗ P e∗ =vl/D
-F-,6- Gr
∗ Gr∗=l3g
∂ρ
∂x
T,p
Δxρ η
-, ,6- N u
∗ N u∗ =kdl/D
3#
,6- St
∗ St∗=k
d/v
-1 ,6 =η/ρa
1 ,6 Sc Sc=η/ρD
4 ,6 Le Le=a/D
/ 1,6 Rm,(m Rm=vμκl
-O,6 Al Al=v(ρμ)
1/2/B
,6 Ha Ha=Bl(κ/η)
1/2
4/ ,6 Co Co=B
2/μρv2
< =;, ++ + - ,J&(K!
<#= 41 ,6 16Sh 41,1- ;,!
(
(93)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(94)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(95)
For Peer Review Only
IUPAC GB3C 2005/OCT/26
(96)For Peer Review Only
IUPAC GB3C 2005/OCT/26
*+
- < = 1+1 F - - @/
1 ,<F= *&) J"K! -, 6, - %
- - 1+1 ;, < !#3 +! $=P
D +3 13 73 7/3 3 13 - ;,
,3 ,, +,3 /3 , - ,63
3+! 10- 6,/"!"3+!('! %
.+1+1,-+4-6,3/,+1/
64 + ;, 6, , - ;, , J"K! ,
11, /- -% !
- ,- + ;,!
+++ , - < "!#3 +! (&= +++ 11
,< "!$1 "!%3+!(* 1*)=! 43-++1 1+0.3
% *#3 6,1 ,1,+ ,6,+ - , <"!&3
+! * =! , 1 ,+ ,6,+ ,1 +0
1 %!
11 ,- 6,1 1/<4 +0
4 +++=! @ + - 7/ + ,3
11 10 , - ,!
(%
(97)For Peer Review Only
IUPAC GB3C 2005/OCT/26
+6 + - ,
/1 /1 /,/ +! !"1
!$3 +!%1 +!& +/ -6 - ,!
%
$ ! ,
, +
,, 1
1 +, I
7/ 7/
/
, - ,6
(&
(98)For Peer Review Only
IUPAC GB3C 2005/OCT/26
-4/ 10 - , 1+1 F -
@/1 ,<F=J"K!
(/@%'%<6D =
+ , 43 - / + 1,
0 /3 - //6 , ?3 +1 + ,,3 4,1
+1,64 1,-;,#× )
−7
4+-/<*
th
F3
*$(=!
5(&=%)(<6D 1=
,, / 13 - ,
1 ;, %$)× )
12
Q 1 -< G&("=
4+1 < & th
F3 *'*=!
6%)C3& <6D I=
73 , - +,3 - G#'"! & -
+, - + + - 4< "
th
F3 *&'=! 1
63)->'(/ <6D 7/=
7/ , - P ;, - ++ -
7/<" rd
F3 *) =! 2
/%2'%<6D =
/ - + / ,, 1,/
G#**'*# $%( - 1< ' th
F3 *("=!
/-)%<6D =
, - ,6 -
)!) # 7/ - 6? #! @ ,13
,6+01 3,3 33+3 +01/,+
- ,+< $
th
F3 *' =!
103 ,11 ,6,1 - #3 /,1
3-1 !
"#
-1
2 6, &!)##× ) 23 1
2 ,3 #!)$$× ) 23 1
- /- #"&!)$/
- /22 - $'#!)(/
- /
2+
2 -$) ! ( / / - *#!*'
- 0.91 - (#!((/
- −
- %$(!%( / / -−96.49
-+ -;, %× )
14 Q
/ -6, **!% 7B
+0- + 1D -
+ , /.,!
1
3 *$
th
/-6#))%311110-7
- +01+ +3 #! #3+!%%!
2
7/ ,3 101 , 101
6 , + .+ ,+11 - , !
1016,-< ++ -7/=! -3
10 -7/ ,1, 1, J "\ %K!
('
(99)For Peer Review Only
IUPAC GB3C 2005/OCT/26
+%5-&= <6D =
1 1,-* *#&" '') +1-1+1/
64 +0-/,1 -,? "" < "
th
F3
*&'=!
10 ,11 +, - ) I3 ,+,61
67611! -;,- + -;,11 ,1-61
- -;, - 1, 13 6,
1 ;, <3 ***=!
((
(100)For Peer Review Only
IUPAC GB3C 2005/OCT/26
%
- ! , "# % ,
+/ 1
−1
W
1/
2
−2
W
-;, Q Q
−1
#
- 7/
−2
+,3 +
−2
W
−1
7/
−2
/3473 5, B W
2 7/
−2
+43 8, @ B
−1 W 2 7/ −3 / ,6
+3 U B
−1 W 2 7/ −3 −1 -3 Ω U −1 W 2 7/ −3 −2
1, Ω
−1 W −2 7/ −1 3 2
+ -1 U
−1 W −2 7/ −1 4 2
/ 8, 46 @6 U W
2 7/
−2
−1
/ 8,.1 @6
−2
W 7/
−2
−1
1, U
−1 W 2 7/ −2 −2
,+, 1/ ,
◦
"
,, 8, , W
, ,
−2
W
−2
3<1= 6;, >;
−1
$
-1 1?
,1
66113 / F B 7/
−1 W 2 −2 $
1;, B 7/
−1 W 2 −2 $
<1 ;, 1.=
7
−1
%
< = 1 11 ,! - +
+6 - ,1/ / + - 11 ,! +
16,14+++ 161-
6!
<#= /, -;,1 - /,,
−1
3 +
−1
3,16,13
1 +14 Q! ,Q6 ,1 - -;,
+1!
<"= ,+, t101 ;,
t/◦=T /I−273.15
, - , +, 1/ ,3
◦
3 ;, 73 I!
◦
/ 63 + 64
◦
/ !
◦
I3 16
◦
3 / ,1- ,- 1+,!
<$=>;,3 /31 11- - -/,1/, J"K!
<%= @ , - +1 ,6 -
, - ,63 : 101 ++
,1 Q1 - ,1 +01 +Q1 1!
73 W
−1
3 ,1 + 9<Q= ,:3 W
−1 ≈ 16.67
(101)For Peer Review Only
IUPAC GB3C 2005/OCT/26
6 / +- 11 ,P ,!
%
- ! "# % ,
X @@
−1 W 2 , 3 +13 −1
/,
−1
W
−1
−2
W
2 7/
−2
+34,6
−1
131 7/
−3 +0 , 3 7/ −1 , −3 # , 3 −1
+3 + B I
−1 W 2 7/ −2 I −1
+3 B I
−1 −1 W 2 7/ −2 I −1 −1 +
+0 +3 B I
−1 7/ −1 W 2 −2 I −1 +0 + / B −1 W 2 7/ −2 −1
+0 / B 7/
−1
W
2
−2
/ B
−3 W −1 7/ −2 ,- −1 W 7/ −2
8,.13 @
−2 W 7/ −3 1, @ −1 I −1
W 7/
−3
I
−1
7
2
−1
12, X
1 W
−1 7/ −1 /1 −3 W −3 , −2 1, −1 W −3 7/ −1 3 2 1, 2 −1 W 7/ −1 3 2 −1 + −1 W −3 7/ −1 4 2 +6 −1
W 7/
−2
−2
01/ U
−1
W 7/
−3
−1
/ 01/
−1
.+, <^1γ = 7/
−1
W 7/
−1
6611 F
−1 W 2 −3
< = 41 L4,6M ;, L+ 4/M! 41+1 ,
1 ,
−1
,1 1,/1!
<#=41L, M66-L,?-?,6M!
@ 66/, ;,6 1+LM!
(102)For Peer Review Only
IUPAC GB3C 2005/OCT/26
#
-4/ +0.J"K ,1 1,+ 1,6,+ - ,!
*# , ) −1 1 ) −2 ) −3 ) −6 ) −9 ) −12 + + ) −15 - ) −18 ) −21 Q+ Q ) −24 *# , ) 1 1 ) 2 ) 3 7 ) 6 / ) 9 // F ) 12 ) 15 + ) 18 ) 21 Q S ) 24
0 6 +1 <,+/= + + 64 +0
,6!
"# 737
@ +0 ,1 ,63 6
1 +44, ,-+!
"#
3 W< )
−2 = 3 W ) −6 3 −1
W< )
−6 = −1 W ) 6 −1
UGW UG< )
−2
=W ) 2 UG G1 3 W ) −3 G< ) −3 3 = W −3
+0.6,1431+0.661+,1+0.!
"# +3
- ,+ ,6,+ - , -
7/3 7/3 +0.3 ,1 11/ +++
+0 / 16/!
"# /3 7/P/3 77/
< = 11Q1 -4/ +0
6 ,+3 ,1 - /3 1/,1 - +0
- ,+ J'K!
*#
,
(210)1 W< )#$= 1
76 I 76
(210)2 W< )#$= 2
6 /6
(210)3 W< )#$= 3
/6 F //6
(210)4 W< )#$= 4
6
(210)5 W< )#$= 5
+6 +6
(210)6 W< )#$= 6
.6
(103)For Peer Review Only
IUPAC GB3C 2005/OCT/26
% ,
-4/ , + - 6, /Q1 F J"K
, ,1 +++ ! +0 - ,3
, 3P /3 UP 737! - ? ,3
4- +1/ ,3 / +'3+! #*!
9:7
9;:77
9<:=77
# #
◦
9*>2<7+
#
9*>27<77+
#
9*>:=<777+
- 92
3
927 −3
3
2
92/#927
3
)#
9ln e9(1/2) ln e
2= 1
9*2>6+ln 2749
ln
√
104≈2?2826@;4
# A*9 e·2A+ =2?:762B:8;*2=+×27
−19
C
=2?::78;<<:*6<+×10
−27
)# 6;
*=ma(
12C)/12
+ =20 6;
# / 92<86 =
92?=@8@B<B7:@2*7:+×27
11
< = .+ - / , - ,
6+1 4,11 -+! 11
7 ,64 1,6 3,-+1! 43
4 ,16 !
<#=,-,-+1/ ,.31+1
, - + e <- = ma(
12
) NA <- ,01
,=34 11 6.+3 +%3 +! )*!
<"= 13 46 31 ,01 ,3 46,3
- ,! 61 +0 .+
/ !
<$= /1 6- , ! >,,6!
<%= ,, -/++ ;, ?,1!
,,34,116-613
/ <)!) ' #)#)*( *%=
2 ,
3
−2
!
*#
(104)For Peer Review Only
IUPAC GB3C 2005/OCT/26
& )$
11 11 , 101 +1, - +4 - , 4,
, -3 ,/ - , 161 6/ ! +3
7 / T - + -m / +1 v 101 6;,
T = (1/2) mv2
6, , - 7/ 5,3 101 6;,
J = kg (m/s)2 = kg m2s−2
4 - < G#= 1! - 5,3 B3 +
+1 6- +1, -, 7/
2
−2
!
< =-,! 1/-
- , - ,- ;, ,6,1- ;,6;,
;,3 , 13 / ;, 64 , ,
<,1/ , -= / ;, 64 ;,!
7/ ,41617/1-
;,!
, - - , - ,
4+ +01 - ;,;,3, A- !
*"
(105)For Peer Review Only
IUPAC GB3C 2005/OCT/26
'
-,1 + 101 + ;,3 ,1
,/4,+Q1 01-! +36
.+ - - - ,3 +
+1-+ 6- +1-M63 ,
,! , + .+
- 3me3 - ,01 ,3 ,Wmu=m(
12
/12)31
+ / - / e3 , ,!
- ,/ ,+ ;, ,/ 4, ,- +
,,+Q1016,,,61
, , /! @ + ;,
,1 , , 11 +3
,65 ,31 - / 41 +.+
1+1! - ,/ , , , -
/ , - , +1
- + ,! > +-6 + +,
4,/ ,!
, + ;, /Q1 , ?
<U=3 <= ,01 , <,=31 ,<,=3
164J"K! +1, ,1< /3
e= , - + 12 < U=! 1 -
6? #,131, -,1 ! ,
101 ! 43 + ;,?
-,1 ,1 ,/ ,3
1+6 !
,
! ' % ,
/ U UW !&)# '& %"< $=×10
−19
B 13 , W !&&)%"( (&<#(=×10
−27
7/ #
,01 ,
/ , , ,W !$*% *'( ')& * <)&=×10
11
"
< = / ;,1 +/ ,/ +
6- U,,!
<#= 1 ,01 , - ,!
16614 +0 .+ -/,71
<7= /1 <=!
<"= , - , , 101 , 4,1 16
- 61 / <)!) ' #)# )*( *%=
2
, 3
1
−2
! ,,661 - +3 - 74 !
$$ 2-/35 *&32+ F G 8+%% ()+- +%523-& $ @$
+, /,+- + ,1,/ 4, +
! ?1 , -4-,
- ,3 !! ;,,! 0 , 64
+ 6! -,- 1+1P 6116
,+ 1 ,, 43 ,1 ,6 - +!
*$
(106)For Peer Review Only
IUPAC GB3C 2005/OCT/26
64 01 , 6.+16 - ;,
Eh=2/mea20=e2/4ε0a0 =mee
4/(4 ε0)
22
-,+1/ ,, ,1
+ - ! , , -
+J#)K161-,1/+ %3+! )*!
, , - , -;, ;,1 ,3
, , - ! 111
7 ,/, - + !
me 9@?27@;<6:*2:+×27
−31
)#
# # e 92?:762B:8;*2=+×27
−19
!
) 92?78=8B2:<*2<+×27
−34
C
*#+
# a0 98?6@2BB627<*2<+×27
−11
# &# Eh 9=?;8@B==2B*B8+×27
−18
C
/Eh 96?=2<<<=;6:878*2:+×27
−17
a0Eh/ 96?2<B:@26:;;*B;+×27
6
−1
6
Eh/a0 9<?6;<B668*2=+×27
−8
4
/a0 92?@@6<82::*;=+×27
−24
4
eEh/ 9:?:6;:2B<6*8B+×27
−3
%
Eh/ea0 98?2=667:=6*==+×27
11
A −1
ea0 9<?=B<;8;7@*B;+×27
−30
!
ea
2
0 9=?=<:8826=*;@+×27 −40
!
2
D e
2a2
0/Eh 92?:=<BBB6B=*2:+×27 −41 ! 2 2 C −1 st D e
3a3
0/Eh2 9;?67:;:282*6<+×27 −53 ! 3 3 C −2 nd D e
4a4
0/Eh3 9:?6;8;<7<*22+×27 −65 ! 4 4 C −3
#E /ea
2
0 96?;8782B=6*67+×27
5
# e/me 92?<8=<72@7*2:+×27
−23 C −1 ; #D e
2a2
0/me 9B?<@27;::7*2;+×27 −29
C −2
< ==h/2;a0= 4ε0 2/m
ee2;Eh =2/mea20.
<#= , , - +1 - /3 +1 ,3 ;,
+ -0 ,, αP
cG<,- +1=Wc/a0Eh=α
−1 =
"'!)"%*** <$&=!
<"= ,- /1+ 4> /3μB!
$$ 7% %1*(23-&+ -, 1*(&2*/ 57%/3+2' %?@'%++%= 3& 2%'/+ -, '%=*5%= 1*(&2323%+
*+3&> (2-/35 *&32+
, ;, - ;,, - 1,1 ;,! ,
/.+11,1/E
∗
311,11r
∗
31,1
m
∗
3/ 1,1/Q
∗
31 /, 1,1/, J
∗
4 1,1 ;, / 6;,
E∗ =E/Eh, r∗ =r/a0, m∗ =m/me, Q∗ =Q/e, J
∗ =J/
(107)For Peer Review Only
IUPAC GB3C 2005/OCT/26
1,1 ;, - , ;, ?
+1/,! 1/-.+/;,-1,1;,
;, +01 + 1++ - ;,
<,/+01.+-/1/-17?
/3 1,1 ;, 1=! + T1/ ;, -
1/ 3.+1 ,,+ ;,3
−(2/2me)∇∇∇2rψ(r, θ, ϕ) +V(r)ψ(r, θ, ϕ) =Eψ(r, θ, ϕ) <#=
r, θ,1ϕ1-31+∇∇∇r1∂/∂r,∂/∂θ,
1 ∂/∂ϕ! 4- 1,1;, ;,
−(1/2)∇∇∇2r∗ψ(r∗, θ, ϕ) +V∗(r∗)ψ(r∗, θ, ϕ) =E∗ψ(r∗, θ, ϕ) <"=
4 ∇∇∇r∗ ∂/∂r
∗,∂/∂θ
3 ∂/∂ϕ! 6 ,6,/
1,1 <1= ;, - , <,1= ;, ;, <#=
;,<"=!
01 - ;,, , ;, - 1,1
<1= ;,3 ;, 13 -,1
, e, me,, Eh31 a0 1++- ;,! 61 +0
1 +-/+6-17/! +,
,,4.+ -,- ,1 ,
- 1,1;, 67 , - , ;, ,/ ;,< =!
-, , , ,1 6,
, 6- 11,1 ;, ,;,!
+6 ;, , < =! < /, ,
4,1 -4 , 6- h 3 = h/2 , 7/
+6 64 h1 != ++6.,1 /,1
61,,16-+;,44/
;, ;,, 36, + 1,- 01,1
Q 1! + Q , - ;, L.+1
,M3 !! , - 1,1 ;,3 67 , -
/ ;, ,!
, , , e, me,, Eh3 a0
;, :34 ! 4,16 ,
/ ;, e3- ;, me3! 12
64 ;, , <"=3 -,1 <#=4
-,1 ;, ,! <"= ;,
1 1,1 ;,3 101 ;, < =3 <#= ;,
,, <11= + ;, 44 -,!
3 , , - - ,
63 6, , L!,!M L,M - ,! , ,1
-41! -,3 5, 4,1 - 4 L M -
,3 LFM 6- F ,!
"# 1/, ;,6,61 / re31
1/ De3/
re= 2.1a0 re= 2.1 !,!
De= 0.16Eh De= 0.16 !,!
*&
(108)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(
U, -1 + ;,3 ++1L;,- M3
- +1 - 101 , 11 +
663,e<+=! ,31 ,1,
,!
$ $ '(523-&+ 8'%)(23C% C()*%+ 3%)=+ %H53%&53%+9
,,3,?-?,6-x< 1,-=3
-w31,-ϕ<#! )3+!$'-;,=3
.+1 - 6 64!
, ' "#
+ e )
−2
+ 6,1 -6? ".+1
,?-?,6 - xW ! e
+ )
−3
+ w W#!"
,+ -, +- 1
,1 ,1! -;, ,1 , - LM 4,
1 - + - - +13 !/! ,?-?,6 -3 -
, -! 6/, ,1 ,1 /
- ;, -, 101! , - +++ ,
+-1!
"# -wW !%× )
−6
W !% /G7/!
,?-?,6 -x W"!'× )
−2
W"!'e x W"'G!
6+ ++4 ;,,,
-7ρ<=W#!& /1
−3
34 ++ ;,?
- w<= W#!&× )
−6
!
+ - ,/ 11 - ;, -
6 +! , M - 74 #!&× )
−6
6/,,
,1 11!
.+,++.;,-ρ//1
−3
1wG10
−6
;,,
,3 -4 - - - 1, ;,,,
++ !) /
−3
! , , - ,1 61 74
/1
−3
31,6+-1,/++<+1/
66= +- -!
$ $ %@'%5(2%= *+(>%
11/.6 e163,e<V /V= </e6,=,1
11! A,-/6 6111 6- + ;,36, ,!
"# -wW)!% e36, )!%e<m/m=!
6e,16,164,! 61/16/
- /+ , - e 11! ,/ 4,1
x<
13
=W ! e3 ))x 6+-1xGe61/+< -.+
&!"3 +! # =!
*'
(109)For Peer Review Only
IUPAC GB3C 2005/OCT/26
-, 6 64 -,1 ,3 6,
,61+1! 16- )
−9
1 )
−12
61 -! +-413 6-1- )
12
1 - )
18
! ++ ,1 - + + ,13
1 - + + ! *$( 41 6 ++1 - )
12
- )
18
J 'K! ,/ ++3 ++63++ 17 41,1, ++
1 3,//1 + 61 ,6,
6/,1! , ,1 +16 ?+6
;,,+G<++=34,6/,,! ,
,//1+ <+ -,1 /G/3 /G/3+/G/ !=!
, ' "# (
++,11 ++ )
−2
;, +3 e
++,13 ++3 10
−3
+ 1.1 1+1 G
+ 1
6? " -6'
' ++ /G/
++ ++ )
−6
, , #)++ G
++,11 ++ )
−8
+,
% ++
++6 ++6 )
−9
;,11 - Q G
, ϕW #) ++6
++ ++ )
−12
, 67/,1 , - +G
- -,1 6ϕW $) ++
++;,1 ++; )
−15
-G 1
+ +1 + 3+3 + +!
$ $ &32+ ,-' )->('327/35 1*(&2323%+: &%@%' 0%) (&= =%530%)
013+,1,3+/,6
4 +/ + ;, 101 - / - ! 1+1
+,1 - ;, -,- /
F(t) =A
−δtcosωt=A
[
(−δ+ω)t
]
,- 1+/X δ 1/,
-;, ω +4- ,
−1
! 43 + +3 +3
1 13 < #! +! "3 "!$3 +! (* "!'3 +! *#=3 ,1 - , -
1 +1, δt ωt3 +! , ;, δ ω +1
, +G 1G3 +! +3 +3 13 13
66,/ - + - ,6 !
01-,1/3/+41/+,1
< 01= ,, +1 11 + / - -
+4 P - +4 P03 - 01 F - 01 F0! +4
++ ;, - 01 +,1 <4 01 ;, +1
= 10 +4 01 ;, ,
! 610/01 1+41/
LF = ln(F/F0)3 L
P = (1/2) ln(P/P0)
-(P/P0) = (F/F0) 2
LP =LF! ;, 64
-LF = ln(F/F0) +3 LP = (1/2) ln(P/P0) +
*(
(110)For Peer Review Only
IUPAC GB3C 2005/OCT/26
63 >3 -;, ,1,6,+ 163 1>3 ,14 011
+4 ,1 ,/11 / 1/
LP =/(P/P0) >= 10/(P/P0)1>
1
LF =# /(F/F0)>= 20 /(F/F0) 1>
64 +-4 - +/ ;, +?
1/ ;,! @
LF =(F/F0) += 2 /(F/F0) >= ln(10) /(F/F0) +
//
1 >= 101>W(1/2) ln(10) + ≈ ! % #*" +
+ 61,1! 16,13+ 11/3
+, - ,3 6/ - +4 +0! ,
LP =n1>+ ) /(P/P0) =n!
;, +4 101 , 63161 +3,Q1
6 -4!
, , ,
01 LF = ln(F/F0) = ln(F/F0) +W# /(F/F0) >W #)/(F/F0) 1> −" +4LP = (1/2) ln(P/P0) = (1/2) ln(P/P0) +W/(P/P0) >W ) /(P/P0) 1> $−&
< =F0 -01 ;,34 ,16+01!
<#= - ,011 ,1+,1/
Lp31 -+, p0 W#) !
<"= +3 4L
F = 1 +3F/F0 W≈#!' ( #( (!
<$=P0 - +43 ,1 +01! - G# ,11 10
LP=LF!
<%= -, +41,1+4 1/
LW31 -+4 P0 = 1 +@!
<&= +34 LP = 1 >W )1>3 P/P0 = 10P1 4LP = 2 >W#) 1>3P/P0= 100P
!
**
(111)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(112)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(113)
For Peer Review Only
IUPAC GB3C 2005/OCT/26
(114)For Peer Review Only
IUPAC GB3C 2005/OCT/26
$
! ,6 / +1 <,+/= +! / 64
1/ ,6 ,1 + <!/! #!"= <!/! #3"=! 43 J%!K
1 - /! @ / +1 6-0
/0 1/ - ,6 Q +1 /! -
1/ - / ,6 1/ +1 /,+ - 6,
/3 ,/ + <6, + =! 4
-,1/6 1741+;,11
+,1 6,1!
"# #%'"!$# '"& #%'"3$# '"& )!#%'"$# '" &× ) 4
)3#%' "$# '" &× )
4
"# %'"!$# % "# %'"3$# '
#! ,,-+;,46.+11,,
,65 ,! + , ,1 +01!
/,1- ,6 +1-4
"# l=J5.3478−0.0065,5.3478 + 0.0065K
l=%!"$'(<"#=
+ / - , 11 [a−b, a+b]!
11 ,1 ,1 /
[a−b, a+b] , , /1/- , b2σ34
σ 11 , 11 < + (3+! $*=!
+3 a(c)3 / - , c 11 + ,1
++ /0 1/- a! 11
- / b + σ 01/- a!
"! - <!/! π3 W
√
−1 = +1
<,+/=+36, -,6 <!/! ;,,,6=
,1 +1 <+/= +3 + ;,!
$! -+0 -,<!/! 63 3/3 +3 313 Δ3∇∇∇3!!!=
6 +1 +36, - / -, <!/! f(x)3F(x, y)3!!!=
+1 +!
%! + +< +3+IW−lgK != +1 +!
&! - +/,+ </! 3 3!!!3 +313 !!!3 Σ3 Π3Δ3!!!3 1g3 >
23!!!= +1<,+/=+4 + 6-
,3 ,/ - +1 + +
+- + /,+!
)"
(115)For Peer Review Only
IUPAC GB3C 2005/OCT/26
'! U1 +161 +!
"# -3 01 3+
1 + ,1 1/,1 -+1/ !
"# r =||
;, 6+161 -?- +!
"# ËËË3ÌÌÌ
U Q1 43
→
→
1
1,643
S,T!
)$
(116)For Peer Review Only
IUPAC GB3C 2005/OCT/26
"
,
+3>&+ (&= +./0-)+
;, W
;, =
1 ;, ≡
;, 610
def
=3:=
++ ;, ≈
+ ;,
+1 =
++ ∼,∝
1 3++ →
0 ∞
<
/ >
;,
/ ;,
,
, /
-@%'(23-&+
+, Y
, −
+, , ±
, +, ∓
a,+1 6b a b, ab, a·b, a×b
a111 6b a/b3ab
−1
3
a b
/,1 -a |a|
a +4n a
n
;, - a31 - a
2+b2 √a
3a 1/2
31 √
a2+b2
3
a2+b21/2
n -a a
1/n
3 n √
a3
, -a a3a
/ -a<;, a/|a|-a= 03)-a= 0= /a
n - n!
6 X3 n!/p!<n−p=! C
n p3
n
p
, -ai
ai3
iai3
n i=1
ai
+1,- ai
ai3
iai3
n i=1
ai
,*&523-&+
-x x
- x x
/ - x x
/ -x x
< =@ ,+11 13 -/D a·b!
)%
(117)For Peer Review Only
IUPAC GB3C 2005/OCT/26
- ,
- x x #
- x x #
/ -x x #
/ -x x #
+6 - x x
+6 -x x
+6 / - x x
+6 / - x x
+6 -x x #
+6 - x x #
+6 / - x x #
+6 / -x x #
6 -, /
.+ - x +x3
x
/ a-x /ax "
, / - x x3/e x "
/ )- x /x3/10 x "
/ #- x 6x3/2 x "
/ / x x
/ +- x x
/ <n/m=
1 - / n/m−<n/m=
1
/ x Δx=x<0= −x<=
0 -f f
- f(x) x a lim
x→af(x)
1 - f 1fG1x3f
3<1G1x=f
#1 1- f
2f G1x
2 3f
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(118)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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(119)For Peer Review Only
IUPAC GB3C 2005/OCT/26
- ,
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(120)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(121)
For Peer Review Only
IUPAC GB3C 2005/OCT/26
(122)For Peer Review Only
IUPAC GB3C 2005/OCT/26
1/6-11, ,1+
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(123)For Peer Review Only
IUPAC GB3C 2005/OCT/26
' ,
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(124)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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(125)
For Peer Review Only
IUPAC GB3C 2005/OCT/26
(126)For Peer Review Only
IUPAC GB3C 2005/OCT/26
#
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(127)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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(128)For Peer Review Only
IUPAC GB3C 2005/OCT/26
# $ ((
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(129)For Peer Review Only
IUPAC GB3C 2005/OCT/26
( )
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(130)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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(131)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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(132)For Peer Review Only
IUPAC GB3C 2005/OCT/26
#
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(133)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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27 67 2@?@@6==72B:*;+ @7?=<*;+ 7M
62 67?@@;<=:B=*=+ 7?6B*2+ ;>6M −7?::2B@B*8+ M27?288*B8+ 66 62?@@2;<887*68+ @?68*;+ 7M
22 6; 66?@<@B:@::*6:+ 277 ;>6M M6?62B:88:*:+ ∗
M27?=*2+
26 /# 6= 6;?@<87=2<B*6:+ B<?@@*=+ 7M
68 6=?@<8<;B77*6:+ 27?77*2+ 8>6M −7?<88=8*<+ M2@?@=*67+ 6: 68?@<68@;77*6:+ 22?72*;+ 7M
2; % 6B 6:?@<28;<=2*6=+ 277 8>6M M;?:=287:<B*:8+ M2=?::*27+
2= 6< 6B?@B:@6:=@*66+ @6?66;*2@+ 7M
6@ 6<?@B:=@=:<*66+ =?:<8*<+ 2>6M −7?8886@*;+ ;7 6@?@B;BB72<*66+ ;?7@6*22+ 7M
28 ;2 ;7?@B;B:2=@*6B+ 277 2>6M M2?2;2:7*;+
2: ;6 ;2?@B67B7B;*28+ @=?@@*6:+ 7M
;; ;6?@B2=8<8=*28+ 7?B8*6+ ;>6M M7?:=;<626*2=+ −:?B<*2;+K ;= ;;?@:B<::<B*2=+ =?68*6=+ 7M
;: ;8?@:B7<7<<*68+ 7?72*2+ 7M
2B ! ;8 ;=?@:<<86B2*=+ B8?B:*27+ ;>6M M7?<62<B=;*=+ −<?2:8*<7+K ;B ;:?@:8@76:7*8+ 6=?6=*27+ ;>6M M7?:<=26;:*=+ −:?=;8*:=+K 2< % ;: ;8?@:B8=:6:*6B+ 7?;;:8*;7+ 7M
;< ;B?@:6B;66*8+ 7?7:;6*8+ 7M =7 ;@?@:6;<;26=*8+ @@?:77;*;7+ 7M
2@ N ;@ ;<?@:;B7:@*;+ @;?68<2*==+ ;>6M M7?;@287B;2*26+K M8?<8 =7 ;@?@:;@@<:B*6@+ 7?722B*2+ =− −2?6@<277;*;=+ −B?; =2 =7?@:2<68@B*6<+ :?B;76*==+ ;>6M M7?62=<B77@*66+ MB?22
##
(134)For Peer Review Only
IUPAC GB3C 2005/OCT/26
!& '
( ( ( ( (
ma/u 277x m/μN Q>
2
67 ! =7 ;@?@:68@26*;+ @:?@=2*28:+ 7M
=6 =2?@8<:2<;*=+ 7?:=B*6;+ 7M
=; =6?@8<B::<*8+ 7?2;8*27+ B>6− −2?;2B:=;*B+K −=?7<*<+ == =;?@88=<22*@+ 6?7<:*227+ 7M
=: =8?@8;:@6B*68+ 7?77=*;+ 7M
=< =B?@868;;*=+ 7?2<B*62+ 7M
62 =8 ==?@88@276*26+ 277 B>6− M=?B8:=<::*2<+ −66?7*6+K
66 =: =8?@86:6@8*26+ <?68*;+ 7M
=B =:?@82B:;B*27+ B?==*6+ 8>6− −7?B<<=<*2+ M;7?6*27+ =< =B?@=B@=B7*27+ B;?B6*;+ 7M
=@ =<?@=B<B7B*27+ 8?=2*6+ B>6− −2?27=2B*2+ M6=?B*22+ 87 =@?@==B@67*22+ 8?2<*6+ 7M
6; A 87F =@?@=B2:6B*2=+ 7?687*=+ :M M;?;=8:<<@*2=+ 62?7*=7+K 82 87?@=;@:;8*2=+ @@?B87*=+ B>6− M8?2=<B78B;*2<+ −8?6*27+K
6= ! 87 =@?@=:7=@8*2=+ =?;=8*2;+ 7M
86 82?@=78228*28+ <;?B<@*2<+ 7M
8; 86?@=7:8;=*28+ @?872*2B+ ;>6− −7?=B=8=*;+ −28?7*87+K 8= 8;?@;<<<=:*28+ 6?;:8*B+ 7M
68 / 88 8=?@;<7=@;*28+ 277 8>6− M;?=:<B2@7*@+ M;;?7*27+K 6: ( 8= 8;?@;@:2=B*2=+ 8?<=8*;8+ 7M
8: 88?@;=@=2<*28+ @2?B8=*;:+ 7M
8B 8:?@;8;@<;*28+ 6?22@*27+ 2>6− M7?7@7:6;77*@+K 8< 8B?@;;6<72*28+ 7?6<6*=+ 7M
6B ! 8@ 8<?@;;2@@@*28+ 277 B>6− M=?:6B*@+ M=6?7*;7+K 6< 8< 8B?@;8;=BB*2:+ :<?7B:@*<@+ 7M
:7 8@?@;7B@7;*28+ 6:?66;2*BB+ 7M
:2 :7?@;27:72*28+ 2?2;@@*:+ ;>6− −7?B8776*=+ M2:?6*28+ :6 :2?@6<;=<=*28+ ;?:;=8*2B+ 7M
:= :;?@6B@:@6*2:+ 7?@68:*@+ 7M
6@ ! :; :6?@6@:77B*28+ :@?28*28+ ;>6− M6?66B;=8:*2=+K −66?7*28+K :8 :=?@6BB@;<*2@+ ;7?<8*28+ ;>6− M6?;<2:2*2@+K −67?=*2=+ ;7 O := :;?@6@2=:2*2<+ =<?6:<*;62+ 7M
:: :8?@6:7;:=*2B+ 6B?@B8*BB+ 7M
:B ::?@6B2;78*2B+ =?276*62+ 8>6− M7?<B867=@*22+K M28?7*28+ :< :B?@6=<=B;*2B+ 2@?76=*26;+ 7M
B7 :@?@68;68*=+ 7?:;2*@+ 7M
;2 :@ :<?@688<2*;+ :7?27<*@+ ;>6− M6?72:8<@*==+ M2B?2*6+K B2 B7?@6=B7B;*67+ ;@?<@6*@+ ;>6− M6?8:66::*2<+ M27?B*2+K ;6 B7 :@?@6=6877*2@+ 67?;<*2<+ 7M
B6 B2?@667B:;*2:+ 6B?;2*6:+ 7M
B; B6?@6;=8@8*2:+ B?B:*<+ @>6M −7?<B@=:BB*6+ −2@?: B= B;?@622B<=*2:+ ;:?B6*28+ 7M
B: B8?@62=76@*2:+ B?<;*B+ 7M
;; % B8 B=?@628@::*2<+ 277 ;>6− M2?=;@=B8*:8+ M;2?=*:+K
#"
(135)For Peer Review Only
IUPAC GB3C 2005/OCT/26
!& '
( ( ( ( (
ma/u 277x m/μN Q>
2
;= B= B;?@66=B:B*2:+ 7?<@*=+ 7M
B: B8?@2@62=;*2:+ @?;B*6@+ 7M
BB B:?@2@@2=<*2:+ B?:;*2:+ 2>6− M7?8;87B=6=*6<+K B< BB?@2B;7@B*2:+ 6;?BB*6<+ 7M
<7 B@?@2:8662*67+ =@?:2*=2+ 7M <6 <2?@2:B77;*66+ <?B;*66+ 7M
;8 B@ B<?@2<;;B@*67+ 87?:@*B+ ;>6− M6?27:=77*=+ M;2?;*;+ <2 <7?@2:6@2*;+ =@?;2*B+ ;>6− M6?6B78:6*=+ M6:?6*;+ ;: N B< BB?@67;<<*B+ 7?;88*;+ 7M
<7 B@?@2:;B@*=+ 6?6<:*27+ 7M <6 <2?@2;=<87*6<+ 22?8@;*;2+ 7M
<; <6?@2=2;B*=+ 22?877*2@+ @>6M −7?@B7::@*;+ M68?@*2+ <= <;?@2287<*;+ 8:?@<B*28+ 7M
<: <8?@27:28*8+ 2B?6B@*=2+ 7M
;B , <8 <=?@22B@6=*6B+ B6?2B*6+ 8>6− M2?;8;;828*<+K M6B?:*2+K <BF <:?@7@2<8<*6<+ 6B?<;*6+ ;>6− M6?B82<2<*6+K M2;?;8*8+K ;< <= <;?@2;=6:*=+ 7?8:*2+ 7M
<: <8?@7@6:=B*68+ @?<:*2+ 7M
<B <:?@7<<<2:*68+ B?77*2+ @>6M −2?7@;:7;7*2;+K M;;?8*67+ << <B?@78:2:B*68+ <6?8<*2+ 7M
;@ P <@ <<?@78<=<8*6:+ 277 2>6− −7?2;B=28=6*;=+K =7 O @7 <@?@7=B766*6=+ 82?=8*=7+ 7M
@2 @7?@78:=;=*6;+ 22?66*8+ 8>6M −2?;7;:6*6+ −2B?:*;+ @6 @2?@787;<:*6;+ 2B?28*<+ 7M
@= @;?@7:;2==*6:+ 2B?;<*6<+ 7M @: @8?@7<6B8*;+ 6?<7*@+ 7M
=2 @; @6?@7:;B:6*6=+ 277 @>6M M:?2B78*;+ −;6?7*67+K
=6 / @6 @2?@7:<27*=+ 2=?BB*;2+ 7M
@= @;?@787<:B*67+ @?6;*27+ 7M
@8 @=?@78<=7:*67+ 28?@7*@+ 8>6M −7?@2=6*2+ −6?6*2+K @: @8?@7=:B<7*67+ 2:?:<*2+ 7M
@B @:?@7:7672*67+ @?8:*8+ 8>6M −7?@;;8*2+ M68?8*2;+K @< @B?@78=7:@*67+ 6=?2@*6:+ 7M
277 @@?@7B=B:*:+ @?:B*67+ 7M
=; @<K @B?@7B628*=+ *:+M
== , @: @8?@7B:7=*@+ 8?8=*2=+ 7M
@< @B?@786<B*B+ 2?<B*;+ 7M
@@ @<?@78@;<8*66+ 26?B:*2=+ 8>6M −7?:=2;*82+K MB?@*=+ 277 @@?@7=62<@*66+ 26?:7*B+ 7M
272 277?@788<28*66+ 2B?7:*6+ 8>6M −7?B2<<*:7+K M=8?B*6;+ 276 272?@7=;=<<*66+ ;2?88*2=+ 7M
27= 27;?@78=;7*=+ 2<?:6*6B+ 7M
=8 , 27; 276?@7887=*;+ 277 2>6− −7?7<<=7*6+
=: 276 272?@78:7B*;+ 2?76*2+ 7M
27= 27;?@7=7;=*8+ 22?2=*<+ 7M
278 27=?@787<;*8+ 66?;;*<+ 8>6M −7?:=6*;+ M::?7*22+K 27: 278?@7;=<=*8+ 6B?;;*;+ 7M
27< 27B?@7;<@8*=+ 6:?=:*@+ 7M
227 27@?@7828;*26+ 22?B6*@+ 7M
#$
(136)For Peer Review Only
IUPAC GB3C 2005/OCT/26
!& '
( ( ( ( (
ma/u 277x m/μN Q>
2
=B %# 27B 27:?@787@;*:+ 82?<;@*<+ 2>6− −7?22;:B@:8*28+K 27@ 27<?@7=B8:*;+ =<?2:2*<+ 2>6− −7?2;7:@7:6*66+K =< ! 27: 278?@7:=8<*:+ 2?68*:+ 7M
27< 27B?@7=2<;*:+ 7?<@*;+ 7M 227 27@?@7;77:*;+ 26?=@*2<+ 7M
222 227?@7=2<6*;+ 26?<7*26+ 2>6M −7?8@=<<:7B*<=+K 226 222?@76B8BB*;7+ 6=?2;*62+ 7M
22;F 226?@7==72=*;7+ 26?66*26+ 2>6M −7?:66;77@6*<B+ 22= 22;?@7;;8<:*;7+ 6<?B;*=6+ 7M
22: 228?@7=B8:*;+ B?=@*2<+ 7M
=@ 22; 226?@7=7:6*=+ =?6@*8+ @>6M M8?86<@*6+ MB8?@*<+ 228F 22=?@7;<B@*=7+ @8?B2*8+ @>6M M8?8=7<*6+ MBB?7*<+K
87 226 222?@7=<66*8+ 7?@B*2+ 7M
22= 22;?@76B<;*;+ 7?::*2+ 7M
228 22=?@7;;=B*;+ 7?;=*2+ 2>6M −7?@2<<;*B+
22: 228?@72B=8*;+ 2=?8=*@+ 7M
22B 22:?@76@88*;+ B?:<*B+ 2>6M −2?7727=*B+ 22< 22B?@72:7<*;+ 6=?66*@+ 7M
22@ 22<?@7;;22*;+ <?8@*=+ 2>6M −2?7=B6<*B+ 267 22@?@762@<8*6B+ ;6?8<*@+ 7M
266 262?@7;==22*6@+ =?:;*;+ 7M 26= 26;?@786B=8*28+ 8?B@*8+ 7M
82 262 267?@7;<666*6:+ 8B?62*8+ 8>6M M;?;:;=*;+ −::?@*28+K 26; 266?@7=62:7*66+ =6?B@*8+ B>6M M6?8=@<*6+ −<8?;*2@+
86 267 22@?@7=76:*22+ 7?7@*2+ 7M
266 262?@7;788<*6@+ 6?88*26+ 7M
26; 266?@7=6B22*67+ 7?<@*;+ 2>6M −7?B;:@=B<*<+ 26= 26;?@76<2<<*2:+ =?B=*2=+ 7M
268 26=?@7==6=2*67+ B?7B*28+ 2>6M −7?<<<8782;*=;+K 26: 268?@7;;7=@*67+ 2<?<=*68+ 7M
26< 26B?@7==:28*2@+ ;2?B=*<+ 7M 2;7 26@?@7:666@*62+ ;=?7<*:6+ 7M
8; 26B 26:?@7==:<*=+ 277 8>6M M6?<2;6B;*<=+ −B2?7*27+ 8= Q 26= 26;?@78<@8=*62+ 7?7@86*;+ 7M
26: 268?@7=6:<*B+ 7?7<@7*6+ 7M 26< 26B?@7;8;78*28+ 2?@276*<+ 7M
26@ 26<?@7=BB@@*@+ 6:?=77:*<6+ 2>6M −7?BBB@B:;*<=+ 2;7 26@?@7;87<@*22+ =?7B27*2;+ 7M
2;2 2;7?@787<6<*2<+ 62?6;6=*;7+ ;>6M M7?:@2<:2@*;@+ −22?=*2+ 2;6 2;2?@7=28=:*28+ 6:?@7<:*;;+ 7M
2;= 2;;?@78;@=8*@+ 27?=;8B*62+ 7M 2;: 2;8?@7B667*<+ <?<8B;*==+ 7M
88 ! 2;; 2;6?@78==B*;+ 277 B>6M M6?8<676=:*;=+K −7?;88*=+K
8: 2;7 26@?@7:;22*B+ 7?27:*2+ 7M
2;6 2;2?@7878:*;+ 7?272*2+ 7M
2;= 2;;?@7=87=*;+ 6?=2B*2<+ 7M
2;8 2;=?@78:<=*;+ :?8@6*26+ ;>6M M7?<;B@=;*2B+K M2:?7*;+K 2;: 2;8?@7=8B2*;+ B?<8=*6=+ 7M
2;B 2;:?@78<66*;+ 22?6;6*6=+ ;>6M M7?@;B;:8*67+K M6=?8*=+K 2;< 2;B?@786=6*;+ B2?:@<*=6+ 7M
#%
(137)For Peer Review Only
IUPAC GB3C 2005/OCT/26
!& '
( ( ( ( (
ma/u 277x m/μN Q>
2
8B - 2;<F 2;B?@7B27<*=+ 7?7@7*2+ 8M M;?B2;:=:*B+ M=8?7*67+K 2;@ 2;<?@7:;=@*=+ @@?@27*2+ B>6M M6?B<;7=88*@+ M67?7*27+
8< ! 2;: 2;8?@7B2=7*87+ 7?2<8*6+ 7M 2;< 2;B?@78@<:*22+ 7?682*6+ 7M 2=7 2;@?@78=;8*;+ <<?=87*82+ 7M 2=6 2=2?@7@6=2*=+ 22?22=*82+ 7M
8@ 2=2 2=7?@7B:=<*;+ 277 8>6M M=?6B8=*8+ −8?<@*=6+
:7 2=6 2=2?@7BB2@*;+ 6B?6*8+ 7M
2=; 2=6?@7@<27*;+ 26?6*6+ B>6− −2?7:8*8+ −:;?7*:7+ 2== 2=;?@277<;*;+ 6;?<*;+ 7M
2=8 2==?@268:@*;+ <?;*2+ B>6− −7?:8:*=+ −;;?7*;7+
2=: 2=8?@2;22;*;+ 2B?6*;+ 7M
2=< 2=B?@2:<<@*=+ 8?B*2+ 7M 287 2=@?@67<<B*=+ 8?:*6+ 7M
:2 2=8K 2==?@26B==*=+ 8>6
:6 2== 2=;?@22@@:*=+ ;?7B*B+ 7M
2=BF 2=:?@2=<@=*;+ 2=?@@*2<+ B>6− −7?<2=<*B+ −68?@*6:+ 2=< 2=B?@2=<2<*;+ 22?6=*27+ 7M
2=@ 2=<?@2B2<7*;+ 2;?<6*B+ B>6− −7?:B2B*B+K MB?8*<+K 287 2=@?@2B6B6*;+ B?;<*2+ 7M
286 282?@2@B6@*;+ 6:?B8*2:+ 7M
28= 28;?@6667:*;+ 66?B8*6@+ 7M
:; " 282 287?@2@<=:*;+ =B?<2*:+ 8>6M M;?=B2B*:+ @7?;*27+K 28; 286?@6266B*;+ 86?2@*:+ 8>6M M2?8;;7*<+K M6=2?6*62+K
:= 286 282?@2@B<@*;+ 7?67*2+ 7M
28= 28;?@67<:6*;+ 6?2<*;+ 7M
288 28=?@66:2@*;+ 2=?<7*26+ ;>6− −7?68B6;*;8+K M26B?7*;7+K
28: 288?@66267*;+ 67?=B*@+ 7M
28B 28:?@6;@8B*;+ 28?:8*6+ ;>6− −7?;;B6:*88+K M2;8?7*;7+K 28< 28B?@6=272*;+ 6=?<=*B+ 7M
2:7 28@?@6B782*;+ 62?<:*2@+ 7M
:8 28@ 28<?@68;=;*;+ 277 ;>6M M6?72=*=+ M2=;?6*<+
:: 28: 288?@6=6B<*B+ 7?78:*;+ 7M
28< 28B?@6==78*=+ 7?7@8*;+ 7M 2:7 28@?@682@=*;+ 6?;6@*2<+ 7M
2:2 2:7?@6:@;7*;+ 2<?<<@*=6+ 8>6M −7?=<7;*68+K M687?B*67+K 2:6 2:2?@6:B@8*;+ 68?=B8*;:+ 7M
2:; 2:6?@6<B6<*;+ 6=?<@:*=6+ 8>6− M7?:B6:*;8+ M6:=?<*62+ 2:= 2:;?@6@2B2*;+ 6<?6:7*8=+ 7M
:B & 2:8 2:=?@;7;2@*;+ 277 B>6− M=?2B;*6B+ ;8<?7*67+K :< " 2:6 2:2?@6<BB8*=+ 7?2;@*8+ 7M
2:= 2:;?@6@2@B*=+ 2?:72*;+ 7M
2:: 2:8?@;76@7*;+ ;;?87;*;:+ 7M
2:B 2::?@;67=:*;+ 66?<:@*@+ B>6M −7?8:;<8*26+ M;8:?8*6@+ 2:< 2:B?@;6;:<*;+ 6:?@B<*2<+ 7M
2B7 2:@?@;8=:2*;+ 2=?@27*;:+ 7M
:@ 2:@ 2:<?@;=622*;+ 277 2>6M −7?6;2:*28+
#&
(138)For Peer Review Only
IUPAC GB3C 2005/OCT/26
!& '
( ( ( ( (
ma/u 277x m/μN Q>
2
B7 P 2:< 2:B?@;;<@8*8+ 7?2;*2+ 7M
2B7 2:@?@;=B8@*;+ ;?7=*28+ 7M
2B2 2B7?@;:;6;*;+ 2=?6<*8B+ 2>6− M7?=@;:B*2+K 2B6 2B2?@;:;B<*;+ 62?<;*:B+ 7M
2B; 2B6?@;<67B*;+ 2:?2;*6B+ 8>6− −7?:B@<@*;+K M6<7?7*=7+ 2B= 2B;?@;<<8<*;+ ;2?<;*@6+ 7M
2B: 2B8?@=68:@*;+ 26?B:*=2+ 7M
B2 - 2B8 2B=?@=7B:<6*6<+ @B?=2*6+ B>6M M6?6;6B*22+K M;=@?7*67+K 2B:F 2B8?@=6:<6B*6<+ 6?8@*6+ B− M;?2:@6*=8+K M=@6?7*;7+K B6 & 2B= 2B;?@=77=6*=+ 7?2:*2+ 7M
2B: 2B8?@=2=7;*;+ 8?6:*B+ 7M
2BB 2B:?@=;667=*6B+ 2<?:7*@+ B>6− M7?B@;8*:+ M;;:?8*6@+K 2B< 2BB?@=;:@<2*6B+ 6B?6<*B+ 7M
2B@ 2B<?@=8<28=*6B+ 2;?:6*6+ @>6M −7?:=7@*2;+ M;B@?;*;;+K 2<7 2B@?@=:8=<<*6B+ ;8?7<*2:+ 7M
B; 2<7 2B@?@=B=::*;+ 7?726*6+ @−
2<2 2<7?@=B@@:*;+ @@?@<<*6+ B>6M M6?;B78*B+ M;2B?7*67+K
B= G 2<7 2B@?@=:B7:*8+ 7?26*2+ 7M
2<6 2<2?@=<678*;+ 6:?87*2:+ 7M
2<; 2<6?@8766=6*;7+ 2=?;2*=+ 2>6− M7?22BB<=B:*@+ 2<= 2<;?@87@;6;*;7+ ;7?:=*6+ 7M
2<: 2<8?@8=;:6*;+ 6<?=;*2@+ 7M
B8 , 2<8 2<=?@86@88*;+ ;B?=7*6+ 8>6M M;?2<B2*;+ M62<?7*67+K 2<BF 2<:?@88B878*;7+ :6?:7*6+ 8>6M M;?62@B*;+ M67B?7*67+K
B: 2<= 2<;?@86=@2*;+ 7?76*2+ 7M 2<: 2<8?@8;<;<*;+ 2?8@*;+ 7M
2<B 2<:?@88B=B:*;7+ 2?@:*6+ 2>6− M7?7:=:82<@*:+K 2<< 2<B?@88<;8B*;7+ 2;?6=*<+ 7M
2<@ 2<<?@8<2=8*;+ 2:?28*8+ ;>6− M7?:8@@;;*=+ M<8?:*6<+ 2@7 2<@?@8<==8*;+ 6:?6:*6+ 7M
2@6 2@2?@:2=B@*=+ =7?B<*2@+ 7M
BB 2@2 2@7?@:78@2*;+ ;B?;*6+ ;>6M M7?287B*:+K M<2?:*@+K 2@; 2@6?@:6@6;*;+ :6?B*6+ ;>6M M7?2:;B*:+K MB8?2*@+K
B< 2@7 2<@?@8@@;7*B+ 7?72=*2+ 7M 2@6 2@2?@:27;8*=+ 7?B<6*B+ 7M 2@= 2@;?@:6::;*;+ ;6?@:B*@@+ 7M
2@8 2@=?@:=BB=*;+ ;;?<;6*27+ 2>6− M7?:7@86*:+ 2@: 2@8?@:=@;=*;+ 68?6=6*=2+ 7M
2@< 2@B?@:B<B8*8+ B?2:;*88+ 7M
B@ % 2@B 2@:?@::882*;+ 277 ;>6M M7?2=<28<*<+K M8=?B*2:+K
<7 &# 2@: 2@8?@:8<2=*=+ 7?28*2+ 7M 2@< 2@B?@::B86*;+ @?@B*67+ 7M
2@@ 2@<?@:<6:6*;+ 2:?<B*66+ 2>6− M7?878<<8=@*<8+ 677 2@@?@:<;7@*;+ 6;?27*2@+ 7M
672 677?@B76<8*;+ 2;?2<*@+ ;>6− −7?8:7668B*2=+K M;<?B*:+K 676 672?@B7:68*;+ 6@?<:*6:+ 7M
67= 67;?@B;=B8*;+ :?<B*28+ 7M
<2 67; 676?@B6;6@*;+ 6@?86*2+ 2>6M M2?:6668B<B*26+K 678 67=?@B==26*;+ B7?=<*2+ 2>6M M2?:;<62=:2*26+
<6 67= 67;?@B;76<*;+ 2?=*2+ 7M
67: 678?@B===@*;+ 6=?2*2+ 7M
67B 67:?@B8<<7*;+ 66?2*2+ 2>6− M7?8@68<;*@+K 67< 67B?@B::;:*;+ 86?=*2+ 7M
#'
(139)For Peer Review Only
IUPAC GB3C 2005/OCT/26
!& '
( ( ( ( (
ma/u 277x m/μN Q>
2
<; 67@ 67<?@<7;<=*;+ 277 @>6− M=?227:*6+ −82?:*28+K <= 67@K 67<?@<6=2:*;+ 2>6−
<8 % 627K 67@?@<B2;2*@+ *8+M
<: , 666K 666?72B8B78*6B+ 7M
<B ( 66;K 66;?72@B;7B*6@+ ;>6*−+ M2?2B*6+ M22B?7*27+
<< , 66:K 66:?768=76:*6B+ 7M
<@ % 66BK 66B?76BB=B7*6@+ ;>6− M2?2*2+ M2B7?7*677+
@7 6;6F 6;6?7;<7=@8*66+ 277 7M
@2 6;2K 6;2?7;8<<*6+ 277 ;>6− 6?72*6+ −2B6?7*87+
@6 6;;K 6;;?7;@:6<*;+ 8>6M 7?8@*8+ ;::?;*<+
6;=F 6;=?7=7@==B*66+ 7?778=*8+ 7M
6;8F 6;8?7=;@666*62+ 7?B67=*:+ B>6− −7?;<*;+K =@;?:*:+K 6;<F 6;<?787B<;8*66+ @@?6B=6*27+ 7M
@; 6;BK 6;B?7=<2:B;*62+ 8>6M M;?2=*=+K M;<<?:*:+
@= 6==K 6==?7:=2@<*8+ 7M
@8 % 6=;K 6=;?7:2;B6B*6;+ 8>6− M2?:2*=+ M=67?7*2;7+
@: ! 6=BK 6=B?7B7;=B*8+ @>6− 7?;B
@B ) 6=BK 6=B?7B76@@*:+
@< ! 682K 682?7B@8<7*8+
@@ " 686K 686?7<6@B7*87+
68;K 68;?7<=<2<*;+ B>6M :B7?7*<77+
277 ( 68BK 68B?7@87@@*B+
272 / 68<K 68<?7@<=68*8+
276 68@K 68@?27276*22+
27; - 6:6K 6:6?27@:@*;6+
27= , 6:2K 6:2?27<B8*22+
278 6:6K 6:6?22=28*67+
27: # 6:;K 6:;?22<;2*2;+
27B 6:=K 6:=?26=B;*;7+
27< & 6:8K 6:8?2;777*;6+
27@ / 6:<K 6:<?2;<<6*;=+
227 6B2K 6:B?2=;@:*=2+
222 ,# 6B6K 6B6?28;=<*;:+
#(
(140)For Peer Review Only
IUPAC GB3C 2005/OCT/26
- 11 - , ,/, /! 43 ?
Q1,,31-47-!
+,61,-741+1,-? ,! ,-
,-+;,64 ,1,! +1
4-/ +34 - ,/!
'! 3+! " /.+,/,-;,,,-/,?
,-+;,.+112,! 6'!#3+! "%
-?Q1 ,,134-+1?
/ ,! - / /?1 , <+3 4,63
-;,3+,1/=31-+,,3+161
67!
- 1X,/,641214
/ ,3 , / ,!
'!" '!$3 +! $" $& / / ,
1+1/1+1 67/,1 +16
'!#!
(141)
For Peer Review Only
IUPAC GB3C 2005/OCT/26
(142)For Peer Review Only
IUPAC GB3C 2005/OCT/26
%
A,,,-/646,1++
;,1, ,.+1,! ,447,
- + ;, +1, - , , , < ! +! "=3
14 +,6- +;,3, ,31 ,61
, -/6 <
-1
364=! 11- / ,1
/! A, ,, +, 1/ -/ +6 - /
64 12 , 12 - ,! + 1/ - ;,
,,;,64;,1+1 ,31,4
-, 1,6- 1-;,/!
1/,1.+6434,,++.!
"# ! 4/ λ- -4 -1, /
λ≈5.896×10−7 , λG≈5.896×10
−7
]/T 101 ;,< '!#3 ,1/ +! "%=
1 [W [DW )
−10
3 G[DW )
10
,6,/ ;,/ ,- λ]/T
λG[ W<λG=<G[= ≈<%!(*& × )
−7
= < ) 10
=W %(*&
λ≈5896 [
"# #! +, +,- #)
◦
11
p<
23 #) ◦
=≈ '!%
3631+/6;,<'!#39+,:3+! "(=
≈ ""!"
DW )
5 DW ) "#%
,
p<
23#) ◦
=≈ '!%× ""!" ≈#!"" 7W <#!"" × )
3 G )
5
= W#"!"6 W <#!"" × )
3
G ) "#%=≈#!") × )
−2
"# "! ++ , - 13 23 a
1 1
.1 +<4,6= " %&
−1
6 ^
3
>1 /,1
ν(−^) =T0()−T0(^)≈3156
−1
/ -/,1+ .1 / ,
ΔE=hc0ν≈<&!&#& × )
−34
B =<#!**( × ) 8
−1
= <" %&
−1
=≈ &!#&*× )
−22
B
−1 =
&!#&*× )
−20
B W&!#&* × )
−2
B
1
+++ - 9;, ,,: / 9/6 - ;,:3 6,
++- /6 ,,1!
"
(143)For Peer Review Only
IUPAC GB3C 2005/OCT/26
4, - 1c0 ,1+ +%3+! )*
1 ,1 W ))
−1
W ))! /
6 ;,< '!#39/:3 +! "'= U ≈ !&)##× )
−19
B3 B ≈< G)! &) ##=U3
ΔE≈6.269×10−2/)! &)##
U ≈)!"* " U
/6Eh =
2/m
ea20 ≈$!"%*'B3 B≈< G$!"%*'=Eh < "!*!
+!*$=31 , / / ,6
ΔE ≈6.269×10−2/4.3597Eh≈1.4379×10−2Eh
/ /
ΔEm=LΔE ≈(6.022×1023
−1)(6.269×10−2
B)≈37.75 7B
−1
3 7DW $! ($7B3 7BDW< G$! ($= 73
ΔEm≈ <"'!'%G$! ($=
−1 ≈
*!)#"7
−1
- - ΔE ΔEm X L ,63 6,
12 - ! .+ - X ,1
7 1- 167!
"# $! 1,3 3- 101 6;,
=κ/c
4 κ 1, - , , 1, - +, ?
c ! 1, - ,, +1
−1
1
−3
P - + κ<I= ≈ '!"* × )
−5
−1
c<I= ≈)!)))%))
−3
! 1, 6,1 -4
≈(7.39×10−5
−1
=G<)!)))%))
−3
= ≈ )! $'(
−1
−1
1 3
W $'!(
−1
2
3
W ))) 3
! +, - 63
4 ?11
-= 1000κ/c
43 - + + ;,3 6,
- + ;, +1 ,! +03 ;, ,
, , - 1,
−1
2
3 κ , , -
1,
−1
31 c , , -
−3
!
1 -4 , - ;, ,,3 ,1 11! ;, = κ/c3
4 + + ;,3 , ,! - 11
64 , , ,16
/<
−1
2
=W
1000 κ/(
−1)
c/(
−3)
"#
(144)For Peer Review Only
IUPAC GB3C 2005/OCT/26
"# %! ,-)! #%-,>m
) ≈953
/-b /
6 <
-2
364=
b =n /m)≈(0.125/953)
/
−1 ≈
)! " 7/
−1
,?-?,6 , ++ /
x =n /(n)+n )≈n /nS=b M)
4 ,1n n
) !
- 44 (!) % /
−1
3
x ≈0.131 7/
−1 18.015
/
−1≈2.36
/G7/W )!))#"&
;, ;,1 1+1 - bB W )))nBGMS3
x ≈ b M)/1000
! 43 , - ;, ,, 6,
- + ;, +, ,P +0
,1b , m
)
1M
)
1,,7/
−1
3/31/
−1
+!
4-4/ 1;, 4,13- +3
x = (b G 7/
−1)(M
)/
/
−1)/1000
"# &! +/ /,+66 ,1.+?
,1 / - , / 1+
,, - , ! +/ 6,
/ ,+6 - χm3 , / 1+ m
6 ,
χm=χVm=μ0NAm2/3kT
?Q1 ,3 ,3 F, , < '!"3 +! $"=3
;,6
χ(ir)m =χ(ir)Vm=NAm2/3kT
/- m31.+/ ,- >/ μB3
m/μ = (3k/μ0NA)1/2μ−1(χmT)1/2
1 ?Q1 , 1F,
m/μ = (3k/NA)1/2μ−1
χ(ir)m T
1/2
3,/ ,- -,1μ , k, μ031NA/+%3+! )*3
4
m/μ ≈0.7977χm/
3
−11/2[T /
I]
1/2 ≈2.828χ(ir) m /
3
−11/2[T /
I] 1/2
+ - + ,! , -;,
.+1 11
-m/μ ≈2.828 (χmT)1/2
4 ,13 - ;, ,,3 χm T
- ,+6 +, ,
3
−1
1 I3
+314 ,1<6,1=,+6101,/
/ ;,101 4?Q1 < '!"3+! $"=!
2
@ , b 6, - +6 -, - ,/ mB 31
mS - ! mB -;, ,1 !
#! )3 %3 +!$(!
""
(145)For Peer Review Only
IUPAC GB3C 2005/OCT/26
"# '! , F, , - /
√erg cm
!
1, -7 <= < '!" 64=! 10 - -7
+ / - 3+1 - +
- - 1! - , ,63
4 / +1, - , 1! ,
1 dyn = cm g s−2= 10−5N = 1 4ε0
Q2
(10−2m)2
-4 < '!"=
Q2 = 4ε0×10
−9 N m2=
μ0ε0×10−2 A2m2 =
c−02×10−2 A2m2
1 ,
Q= 1
10c0
A m = 10
ζ C
4 ζ ,6ζ =c0/(cm s
−1) = 29 979 245 800
< '!#1'!"3 +! "%1
$"=! , W G(2.997 924 58×10 9)
!
"# (! ,F,,-01/
√
erg cm cm−233
Fr cm−2! + - 64 -7 ,6
4,1
−2
W < ) 5
Gζ=
−2
! 43
−2
, - 01
/ ! 01/
1 Fr cm2 =
1 4ε0
×105
ζ
C m2
+' 4ε0×10
−9 N m2 = (10/ζ)2C2
3,
105C
4ε0ζm
2 =ζ×10− 6N
C
,1
−2
Wζ×10
−6
U
−1
!
"# *! , F, , - +Q6
3
D - /
+Q6
3
3 01 - G
2
+1, 1+ - < '!"3
+! $"=! +1/,- +Q6 61 -4D
1 cm3 = p
E =
(10/ζ) C 10−2m
ζ10−6V m−1 =ζ
−2105m2C V−1
,
3 = (105/ζ2) m2C2J−1
3 - 10 - ! ;,
/3 /! / / 64 , -
3
1
, !+Q6,
3
,F,
,(10
5/ζ2) m2C2J−1
!
"$
(146)For Peer Review Only
IUPAC GB3C 2005/OCT/26
%
64 / - - - , +1/ ,!
.+ - , - 6 / +1/ !
+ ;, /3-41 11 6<=! ,
/3 -41 ,3 ,3 F, ,3 ,<,=3 , ,3
4 - ,! ζ , -
/ - ,6#* *'* #$% ()) Wc0G<
−1
=!
, -? , 6,1 + ,
,/1! @ +3 , +-1 ? ,! 43
-,646-,10,3 6,
!
, ,3 , F, ;,1 - -,
116,1/-7<=
, - / <>= / , - ,! / +
;,13-,6!
$ε0 = k
−1
es 6 4/ W /
1/2
1/2
W
3/2 /
1/2
−1
3
kes = 1
−2
/ W , + - , < '!"
64=! 6,16/116-,-/!
- μ0/4=kem > 6,/ >W1 1/2
W
1/2 /
1/2
−1
31
kem = dyn Bi−2= 13 , + - ,!
, -4/ 43 - + - -3 , - /D
- W 10
−15
- - / "! - +1 10
−15
3 /
/ , 13.1×10
−15
! 1X, + -
+Q6 α! @ α '!(
3
F, (17.8×10
5/ζ2) m2C2J−1 ≈
3.53 ×10−9m2C2J−1 ! 3
+1 +
(105/ζ2) m2C2J−1 , - +Q6 < .+ *
'! =! - / <4 W / ,1P - 10?
3 / DW ,1=3 / ++ +1/ +
74<4 /≈,1=! /,1-,
4 % 1/ ;,13-, +11!
, "# % ,
< ,=
</ ,= W )
−2
6 <,= a0 W$ε0
2/m
ee2 ≈%!#* ''# )(< (=× )
−11
]/T [ W )
−10
W W )
−6
W W )
−9
., ^ ≈ !))#× )
−13
- - W -W )
−15
W#!%$× )
−2
- - W # W)!")$(
1 W" - W)!* $$
W '&) 1W &)*!"$$
, W (%#
"%
(147)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, "# % ,
<,1=
, , ≈ !$*%*'( ')& * <)&=× ) 11
+ + ≈ "!)(%&'(× )
16 / !! ≈ *!$&)'"&× )
15
/ W#** '*# $%(
;, < ,=
2
6 W )
−28
2
≈ $)$&!(%&
2
W ))
2
W )
4
2
'
,6 < ,=
3
W
3 W )
−3
3
#
61 λ W )
−6
1 3
JW K
6 < = W %(!*('"
3
/ < = /< = W"!'(% $ # 3
/ < I= /< I= W$!%$& )*# 3
α
1 < ,=
1/
◦
W(/180) 1≈ < G%'!#*%'(= ,
W<G ) ())=1 JW < G&)= ◦
K
W<G&$( )))=1 JW < G"&))= ◦
K / / W(/200) 1≈ < G&"!&& *(=
7/ < ,= 7/
/ <F,= / W )
−3
7/
<,= me ≈ *! )*"(# &< &=× )
−31
7/
,01 ,3 DW ma<
12
=G # ≈ !&&) %"( (&<#(=× )
−27
7/
,31
/ γ W /
3 < = W / W )
3 7/ +,1<1,+= W)!$%" %*# "'7/
+,13 W)!% 7/
,<1,+= Q W#(!"$* %# /
,<= Q<= W" ! )" $'& (/
/ / W&$!'*( * /
< =!! 61/.,- !"36,-,166!
<#= , - !
"&
(148)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, "# % ,
1 < ,3 F ,=
, - /Eh ≈#!$ ((($ "#& %)%< &=× )
−17
, W&)
, W"&))
1 ≈(& $)) "
≈" %%&*%# $
16/ W )
−13
,
−2
11 - gn W*!()&&%
−2
-
-/<F ,= F W )
−2
−2
4 < ,= W 7/
−2
%
1 <F,= W /
−2
W )
−5
, Eh/a0 ≈(!#"('## %< $=× )
−8
7/?-3 7+1 7/-W7+ W*!()&&%
"
5, < ,= B W 7/
2
−2
/<F ,= / W /
2
−2
W )
−7
B
<,= Eh W
2/m
ea20 ≈$!"%* '$$ '<'%=× )
−18
B
16/ WEh/2≈#! '*('# )*<"(=× )
−18
B U We·1U ≈ !&)# '& %"< $=× )
−19
B
3
W4.184 B
3
*
W$! (&( B %
◦
15 ≈$! (%% B
+ W ) !"#% B
> , >, W )%%!)& B
<"= 101 - ?1 +?1
111 ,61 - 1, 7+ ,/ ,
1/ #$D))D)) 7!
<$= ,6 1 ! *&'3
11 41,13 + *))1 6- 10 -
1! + *))!) ,1 "&%!#$# *( '* ≈ " %%& *#%!*( 1
6 )!%") + ,! 101 - 1D "*)3(&
;, "&%!#% 1P '%>-'3(& ;, "&%!#$#% 1P (.(& ;,
"&%!#$#) 1! 10 +1 F/ ! /
61 - / "&% 13 + - "&& 1P +
16 $ 6, 16 ))3 16 $))! @
"#)) ,1 + +3 6, ,
11- "#1 ,! ,/ ++
≈"! %%'× ) 7
! -, 113 +10-,1
,1 1!
<%= ++ -.1 ,+ ++!
"'
(149)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, "# % ,
+ < ,= W
−2
W 7/
−1
−2
+ W ) "#%
6 W )
5
W< ) "#%G'&)= ≈ ""!"##
/ W "!%*% ×*()!&&%× )
−2
≈
-, ""!"##
+,1+;, + ≈ &!(*$'%(× )
3
4 < ,= @ W 7/
2
−3
+ +4 + ≈ '$%!'@
+4 W'"%!$*( '% @
B
, B W 7/
2
−1
F , / W )
−7
B
, - :=h/2≈ !)%$%' &(< (=× )
−34
B
η
, W 7/
−1
−1
+<F ,= W )
−1
+ W
ν
,
2
−1
7<F ,= W )
−4
2
−1
7 < ,= I
1/
◦
W<%G*= I &
1/ ,< ,=
◦
W I &
, B I
−1
,, W$! ($ B I
−1
JW
I
−1
K
<&=T / ◦
W<*G%=T /I! 3,+, t11 +,
;,
/ ◦
=T /I−273.15
+, tF , +, t ;,
F/ ◦
= (9/5)(/ ◦
) + 32
"(
(150)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, "# % ,
m
m
, B I
−1
−1
W 7/ 2
−2
I
−1
−1
+, W$! ($B I
−1
−1
W J th I
−1
−1
K
'm
,
3
−1
/ DW 'm- /
1 #'"! %I ≈##!$× )
−3
3
−1
1/Vm
,
−3
+ / DW GVm - /
1 #'"! %I ≈$$!&
−3
'
6;, < ,= >; W
−1
, W"!'× )
10 >;
- (
/< ,= F W B7/
−1
W
2
−2
1 W)!) F
!
< ,= W B7/
−1
W
2
−2
= 0.01 *
%
+ < ,=
,3 F,
−1
DW < )Gζ=≈"!""%&$× )
−10
)
6 <,= > W )
, eEh/ ≈&!&#" & ' (#<%'=× )
−3
,6 < ,= W
-7 <,3 F,= DW < )Gζ=≈"!""% &$× )
−10
)
, <6,6= > W )
+ / <,= ≈ !&)# '& %"< $=× )
−19
≈
$!()" # × )
−10
<'= 9/: ,-, - ,1 , - , ,
1! ,/12-12/38/1-16,
- /6/11!
<(= ,T/3 3+1 + +, ^ γ 1! W#!%(× )
−4
7/
−1
!
<*= -T/ ;, !
< )=ζ ,6ζ =c0/(cm s
−1)
W#* *'* #$% ())!
"*
(151)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, "# % ,
ρ , −3 W −3 ,3 F, −3
DW < ) 7/ζ
=
−3 ≈
) "!""% &$) *%#× )
−4
−3
, ea
−3
0 ≈ !)( #)# " '<*"=× ) 12
−3
'φ
< ,= U W B
−1 W 7/ 2 −3 −1 ,3 F, −1
Wζ× )
−8
U W#**!'*# $%(U )
L
−1
M e
−1/4
ε0 ≈ !$"* *&$ $%< "=× )
−7
U
, e/4ε0a0 WEh/e≈ #'!# "($ %<#"= U
W !))) "$U
W !))) "") U
(
< ,= Ω W U
−1 W 2 7/ −3 −2
W !))) $*Ω
W !))) $*% Ω
F,
−1
Wζ
2×10−9 Ω≈
(!*(' %% '('× ) 11Ω
)
κ σ
−1 W 7/
−1 −3 3 2 F, −1
W<10 11/ζ2
=
−1≈
) ! # &%) )%&× )
−10 −1 W 7/ −1 −2 4 2
F, DW <10
9/ζ2
= ≈ ! # &%) )%&× )
−12
)
* "
, U −1 W B −1 −1 W 7/ −3 −1 ,3 F, −2
DW ζ×10
−6
U
−1
W )
#!**' *#$ %(× ) 4 U −1 L −2 M e
−2/4
ε0 ≈ !$"* *&$ $%< "=× )
−5
U
−1
, e/4ε0a
2
0 WEh/ea0 ≈
%! $# #)& $#<$$=× ) 11
U
−1
< =, ;,7 - + ,/+Q6 -,1
,3 ,/ P ,//1 , 10
, - + ;, ,3 -
+ ;, +1 , ,
+1 , !
(152)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, "# % ,
* E
αβ3q
αβ , U −2 W B −1 −2
W 7/
−3
−1
,3 F,
−3
DW ζ×10
−4
U
−2
W )
#!**' *#$ %(× ) 6 U −2 L −3 M e
−3/4
ε0 ≈ !$"* *&$ $%< "=× )
−3
U
−2
, e/4ε0a
3
0 WEh/ea 2 0≈
*!' ' "& (#<("=× ) 21
U
−2
μ
, W
,3 F, DW <10
−1/ζ
= ≈ )
"!""% &$) *%#× )
−12
16 W )
−18
≈
"!""% &$) *%#× )
−30
LM3 1+/ e ≈ !&)# '& %"< $=× )
−21
, ea0 ≈(!$'( "%" )*<'"=× )
−30
!
αβ
αβeQ
, 2 W 2 ,3 F, 2
DW <10
−3/ζ
=
2 ≈
) "!""% &$) *%#× )
−14
2
L 2
M3;,1,+ e
2 ≈
!&)# '& %"< $=× )
−23 2 , ea 2
0 ≈$!$(& %% #$<"*=× )
−40 2 / α , B −1 2 2 W 2 W 7/ −1 4 2 ,3 F, 3
DW <10 5/ζ2
= B −1 2 2≈ ! # &%) )%&× )
−16 B −1 2 2 ) L 3
M3+Q6, 4ε0
3 ≈
! # &%) )%&× )
−16 B −1 2 2 L[ 3
M 4ε0 [
3 ≈
! # &%) )%&× )
−40 B −1 2 2
, 4ε0a
3
0 =e2a20/Eh ≈
!&$( ''' #'$< &=× )
−41 B −1 2 2 - #
<= /
, −2 W −2 ,3 F, −2
DW < ) 5/ζ
=
−2 ≈
"!""% &$) *%#× )
−6 −2 ) C# $ < *=
< ,= W B
−1 −2 W U −2 W @6 −2
/, <,3F,= F W )
−4
, /ea
2
0 ≈#!"%) % ' $#<#)=× ) 5
< #= , - , F, , - 1+ ,, + ?
Q1 1+ 6/;,13D
(ir) = 4
(153)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, "# % ,
C#
46< ,= @6 W B
−1
W U W 7/
2
−2
−1
.4 <,3F,= W )
−8
@6 JW F
2 K
*
,
−1
1 <,3F,= W< )
3/4
=
−1
"
<= /
,
−1
/, <,3F,= F W )
3 −1 " μ , B −1 W 2
,3 F, / F
−1 W ) 2 W ) −3 B −1
> / μB :=e/2me≈ $
*!#'$))* $*<()=× )
−24
B
−1
, e/me := 2μB ≈ !(%$() *)< &=× )
−23
B
−1
, / μN := (me/mp)μB≈
%!)%)'(" $"<$"=× )
−27 B −1 / ξ , B −2 W 2 2 2 7/ −1
F, / F
−2
W )B
−2
, e
2a2
0/me ≈'!(* )"&&)< "=× )
−29
B
−2
χ3κ
,
,3 F, %
χm , 3 −1 ,3 F, 3 −1 W ) −6 3 −1 & *
, W U
−1
W 7/ 2 −2 −2 F, 2 −1 Wζ
2×10−9
≈(!*('%% '('× ) 11
)
, W )
−9
< "= + 13 ,1 , - H
(ir) = 4
H3, H
(ir) = 1
H = (103/4)
−1
< '!"3 +! $"=! F, , 3/, 1
;,,!
< $= >/ μB 11 > <>!!=3 6, 11!
< %= + ,+6 ;,1 - , F, , ,
- χ
(ir) =χ
G$ P , 4χ
(ir) W )
−6
3χ W$× )
−6
< '!"3+! $"=!
< &= + ,
3
−1
,, + ?Q1 ,+6
6/ ;,1 χ
(ir)
m =χmG$ P ,3 - + - χ (ir)
m W −15× )
−6
3
−1
3
4 L− % /++M3χmW− !((× )
−10
3
−1
<'!"3 +! $"=!
(154)For Peer Review Only
IUPAC GB3C 2005/OCT/26
% " " $
A< !#3 +!$= ;, - / ,, ,14 +
;, ,3 +, -, , <=3 7/ <7/=3 <=3
+ <= - /3 ,3 +! ;, -
-es64+4/Q1 1Q2,,31-0
/ -
2
em 64 1, - / 11 12 +1/
, I1 1I2 ,,3
es = Q1Q2/4ε0r 3
1 2
em = (μ0/4)I1 11×(I2 12×)/r 3
4 + 11, +1 <4 ||=r=! +
;, ε03 <- + - ,,=3 101
,
ε0 =
107/4c 2 0
7/
−1
−1
2 ≈
(!(%$ (' ( '×10
−12
2
−1
B
−1
3 + ;, μ03 / <- +6
,,=3,
μ0 := 4×10
−7
−2 ≈
!#%&&"' )& $×10
−6
−2
! 12 ,ε01μ0 12, ,1,!
674,ε0 1μ0 1- , /61+- ,
/ kes 1kem 16;,- ,1;,
1,1 64! ,- μ0 , - 10 - +< "!"3 +!('=!
,- ε0 , -
ε0μ0 = 1/c20
4 c0 +1 -/ ,,< + %3+! )*=!
/3-4/ ,1 J $ K1 J $#K3 ;,-
1 /- 64
= k
Q1Q2
r3
1 2
=
k
k2
I11 1×(I212×)
r3
4 kes3kem k - /
k2·kes/kem =c20
1, - 16 -,
1 ;, , /! 11
, < ,= , </ ,= F,
1 - ,! k3kes1 kem , /
-4/ 6!
$"
(155)For Peer Review Only
IUPAC GB3C 2005/OCT/26
% ) ,
k ζ
−1
kes 1/4ε0 ζ
2
2
−2
#
kem μ0/4 (1/ζ
2)
2
−2 α2
"3$
< =ζ ,6 ζ =c0/(cm s
−1)
W#* *'* #$% ())3+! "%!
<#=1/4ε0 Wζ
2×10−11
−2
2
−2
<"=μ0/4 W10
−7
−2
<$=α 0,, α
−1 =
"'!)"% *** <$&=< + %3+! )*=!
6 6,1/4'!$3 +! $& - + /?
/ ;, 64 ! +, F,
k =c0! /,3 / / - ;, /
'!$3 +1 - / ,, , c0 F, ! +
64 F, / '!$!
==323-&()'%/('6+
839 7% %+* +.+2%/
,36, <=3/</=3 11<=-/3
1 3+! -736 <
-1
364= - ,
/ 1,1 -, ,! + /
- + ,,3 + - - W /
−1
!
103 W< )Gζ= < + ' '! =! kes W
-/ 10 / 63 ;, W/
1/2
1/2
, , /
1/2
1/2
, - /! 67 -7 ,
,1- - ,- /!
8339 7% %/* +.+2%/
,3 6, /1 -/31! 6<6
>= - / , - , 1,1 -,
6 ,! / +1 , - > 84
13 + ,, - <- + /= - 1G!
10 > W ) ! kem W - / 10
/ - / 63 ;, > W
1/2
, ,
1/2
,- ,! 6/6,1+ +
, - ,!
83339 7% (*++3(&+.+2%/
F, , 1, 1! +
1 ,
1 >=ζ
−1
k
= 1
1 k
= 1
3, - k 11 6c0 /
.4 / 6! 6, k
+1 .- t 1x=c0t!
1
L-7M363-,-/4,//16F,//J $"K3,/
411+1! L,6M ,1- ,- /!
$$
(156)For Peer Review Only
IUPAC GB3C 2005/OCT/26
83C9 7% (2-/35 *&32+ +.+2%/
- , J *K < "!*! +! *$=3 / / , -
/e3,,-eEh/34Eh17
1116#3//,-63a0301//,
Eh/ea03/8,.1,-/ea
2
0!
, ,11 "!*! '!#3 +! *$ "%! ,3
k= 13-4 k
= 1
<
-2
= 1k =α
2
<
-3 =!
8C9 -&;'(23-&()3I%= 1*(&2323%+
, $ 1,1 10 - ε0 μ0 6, - +
;, 10/ es 1
2
em 6P ++
11;,3 !!3 4;,! @ $1,1
43 ;, 1LQ1M!
,3,,,1-$-4/;,34/
/ ;,- ,3,3 F, 1, D
D(ir) = 4D
H(ir) = 4H
χ(ir)e = χe/4
χ(ir) = χ/4
4 ,++ <=3 - / ?Q13 , - ?
+1/ ;, L?Q1M , ++1
LQ1M 1616!
/ +6μ / μ =μr kem 4=μr μ0 31 μ=μr kem
?Q1 , ! μr +6 101
- / ,+6 '!$3 +! $#! + ε /
ε= εr 4/kes = εr·ε0 31 ε= εr/kes ?Q1 , ! εr
1 + 101 - ,+6
'!$3 +! $&!
2
Eh=
e2
4ε0a0
, E = 1
4ε0
Q
r2 =
Eha0
e2
Q
r2 =
Eh
ea0
(Q/e) (r/a0)2
!
3
,-+1-/ ,+-0,,3
α−13 1k
2 k
/k =c 2
0 1k =α
2
, - k= 1!
$%
(157)For Peer Review Only
IUPAC GB3C 2005/OCT/26
% $
$
) % )
64 Q1 /1 +,,<,64=D
=k Q1Q2
/r 3
=Q1Q2/4ε0r 3
=Q1Q2/r 3
+ ,1 Q1/1+ ,,D
φ=kQ/r φ=Q/4
ε0r φ=Q/r
64 01/ +D
=−∇∇∇φ =−∇∇∇φ =−∇∇∇φ
11, / 16,ρ ,,<F, 4=D
∇∇∇ = 4k
ρ ∇∇∇ =ρ/ε0 ∇∇∇ = 4
ρ
1+ - /16,D
= ρ1V =
ρ1V =
ρ1V
,11+ ,,D
φ=k /r
3 φ=
/4ε0r
3 φ= /r3
/ - /16, 01D
E=Qφ− +· · · E=Qφ− +· · · E =Qφ− +· · ·
1+ 1,1 01D
=α +· · · =α +· · · =α +· · ·
+QD
=χ /4
k
=χ ε0
=χ (ir)
,+6 +D
ε= +χ ε = +χ ε= + 4
χ (ir)
1+
1 D
= /4k +
=ε0 +
(ir)= + 4
=εr /4kes =ε0εr
(ir)=ε r
+ - + + 13 A3+ dD
C=εA/4
k
d C=ε0εA/d C =εA/4
d
64 , ,,D
1 2
=
k
k2
I1d1×(I2d2×)
r3
2 =
μ0
4
I111×(I212×)
r3
2 =
I111×(I21 2×)
c2
0r3
/ + 1, , ,,D
1=
k
k I
1/r 1=
μ0
4
I1/r 1=I1/c0r
64 / 8,.11 / +D
=∇∇∇ × =∇∇∇ × =∇∇∇ ×
/ 8,.11, , ,,<>? 4=D
1=
k
k I1×/r
3
1=
μ0
4
I1×/r
3
1=I1×/c0r 3
< = 1;, 1+ 1!
$&
(158)For Peer Review Only
IUPAC GB3C 2005/OCT/26
) % )
/ 8,.11, , 1,,<+N4=D
∇∇∇ ×= 4
k
k ∇∇∇ ×=μ0 ∇∇∇ ×= 4 /c0
, /8, 1D
1=I1×/k 1=I1× 1=I1×/c0
/ 1+- , + -D
=I/k =I =I/c0
/ + ,1 / 1+,,D
=k
×/r 3
=
μ0
4
×/r 3
=×/r 3
/ - /1+/ 8,.1D
E=− E =− E=−
/ 1+1,1 / 8,.1D
=ξ+· · · =ξ+· · · =ξ+· · ·
/QD
=χ =χ =χ
(ir)
(ir)
/ ,+6 +6D
μr= +χ μr= +χ μr= + 4χ
(ir)
/ 01/
1 D
=/4k
−
=/μ0−
(ir) = −4 =/4μrk
=/μ0μr
(ir) = /μr
1,D
=κ =κ =κ
-?1,- -, V n 41/+,/D
L= 4
kem
k2 μrn
2V L=μ
0μrn2V L= 4μrn 2V /c2
0
1 1,4D
∇∇∇ × +1
k
∂
∂t = 000 ∇∇∇ × +∂/∂t= 000 ∇∇∇ × +
1
c0
∂ ∂t = 000
64 01 /1/ +D
=−∇∇∇φ−1 k
∂
∂t =−∇∇∇φ−∂/∂t =−∇∇∇φ−
1
c0
∂ ∂t
.4 ;,D
∇∇∇=ρ ∇∇∇=ρ ∇∇∇
(ir)= 4 ρ
k∇∇∇ ×−∂/∂t= ∇ ×∇∇ −∂/∂t= ∇∇∇ ×
(ir)− 1
c0
∂ (ir) ∂t =
4
c0
k∇∇∇ × +∂/∂t= 000 ∇ ×∇∇ +∂/∂t= 000 ∇∇∇ × +
1
c0
∂ ∂t = 000
∇∇∇= 0 ∇∇∇= 0 ∇∇∇= 0
$'
(159)For Peer Review Only
IUPAC GB3C 2005/OCT/26
) % )
@ ;, - /+φ <Q?/,/=D
Δφ− k
k2 k
∂2
φ
∂t2 =−4k
ρ Δφ−ε0μ0 ∂2
φ
∂t2 =−ρ/ε0 Δφ−
1
c2
0 ∂2
φ
∂t2 =−4ρ
Δ−
k
k2 k
∂2
∂t2 =−4k
Δ−ε0μ0 ∂2
∂t2 =−μ0 Δ−
1
c20
∂2 ∂t2 =−
4
c0
∇∇∇+
k
k k
∂φ
∂t = 0 ∇∇∇+ε0μ0 ∂φ
∂t = 0 ∇∇∇+
1
c0
∂φ
∂t = 0
/ 1- 1D
U/V = ( +)/2 U/V = ( +)/2 U/V =
(ir)+
(ir)/8
- 1/ 84</=D
=k × = × =
c0
4 ×
(ir)
/ / Q4<Q?-=D
=Q( +/k×) =Q( +×) =Q( +×/c0)
$(
(160)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(161)
For Peer Review Only
IUPAC GB3C 2005/OCT/26
(162)For Peer Review Only
IUPAC GB3C 2005/OCT/26
+ , / ,! 6-3 +
;, < = , ,1 6, +1 L6
M - , , - +66 / - +6 ,
+-/,! +11+-,1,-,6
,! 6,,-,,161+-
,6,1/! 64-446, ,
6,1/ 11 61 + 64 4 -, -
,/ 61 , 6+1!
"# ! ms W ))!)# $' / 61 11 , <!!3 11
,= - uc W )!"% /! ,1 +6 ,
11 ++ 16,14 ++ 11 uc3
,74 ,- 11 61 ms±uc - 01
- ++ &(e!
"# #! ms W < ))!)# $' ± )!))) ')= /3 ,6 -4/ ±
,,-.+11,U =k uc34U 11-6111
,<!!31111=uc W)!"%/1/ k= 2!
,1 +6 1, - 11 ++
16,14 ++ 11 1uc3,74,-1161
101 6U -01 - *%e!
"# "! ms W ))!)# $'<"%= /3 ,6 + 61
11 ,ucW)!"% /1 ,1 ++ /0 1/!
, -* ,
'-0(03)32 3+2'30*23-&+
6616, -x f(x) +66-;,/,
xP <F,=3/,3 /,3
,1?3!
.+1 , -x E[x] E[x] =
x f(x)dx
μ E[x]
U σ
2 E[(x−μ)2]
11 σ σ = +
√
σ2
2(23+235+
,6-, N
x¯ x¯=
1
N
N i=1
xi
U s
2(x) s2(x) = 1
N −1
N
i=1
xi−x¯2
11 s(x) s(x) = +
s2(x)
11 1- s(¯x) s(¯x) =s(x)/N
< =,6117,-1/ 16,
+1 ,16, !
%
(163)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, -* ,
&5%'2(3&23%+
11 ,- x
i u(xi) 6+ >++ #
+ +,-11,
66111
-/1-.+- 111
- - - ,
"
+ > + >, -11 ,
,,6105,1/,/?
-
$
11 ur(x
i) ur(xi) =u(xi)/|xi| (xi = 0)
, -x
61 11 uc(y) , y - +?
, ,
y=f(X1, X2,· · · , Xm)
%
, -
, ,y
61 11 uc
,r(y) uc,r(y) =uc(y)/|y| (y= 0)
, -y
.+11 , U U =k uc(y) &
/ - k + , 64 # " '
<#= , ,- , /- +4
6/,+14/1/44,,1D
+D ,1
+>D 4,1
11+ ,,1- +-+3 +-/
,1 , ,!
<"= + - + ,/ 11 - -
- 1+1 6P ,/ - ;, , 1
+ - , 11 1P / ,
- <U=1 1- ;,- 12 71-,?
! +-,Q161s
2
i <
1 9111: si= ,6- 1/ - -1 νi! @ +++3
,1 /!
<$= 741/ ,1 +, , 13 / 741/ -
1 ++ - ,3 ,-,M +03 +11
+! + - , ,1 Q1
;,u
2
j34611++.+1/3
- ,1! ;, u
2
j ;, u
j
11 1!
%#
(164)For Peer Review Only
IUPAC GB3C 2005/OCT/26
?(/@)%+ -, @'-@(>(23-& -, *&5%'2(3&2 ,-' *&5-''%)(2%= /%(+*'%/%&2+
1,- - ,3 J(K!
"!
! ,
, ;, X x u(x)
Y =
N
i=1
aiXi y=
N i=1
aixi uc(y) =
N
i=1
a2iu2(xi)
1/2
(
Y =AX1a1X2a2· · ·XNaN y=Ax1a1xa22· · ·xNaN uc,r(y) =
N
i=1
a2iu2r(xi)
1/2
*
<$=<,1=
.+ - + >,D
<= -6,;,3X36116+66
16,41,++a−1a+,161,6
1,-+,;,x= (a−+a+)/2<!!3-=1
, -4 <!!3%) e+66=,- ;,
a− a+3u≈1.48(a+−a−)/2!
<6= - ;,3 X3 +1 /, 16,
4 ,++ a− a+ - +, ;, ,1 ,
+66 , a− a+ - + +,+3
)) e! 11 -3 ;, -
;,+66 - , 44 a− a+P3
6 ,- <!!3/,= +66 16,! 6- ,
- ;, x= (a−+a+)/2 4,u= (a+−a−)/ √
3!
<%= ;,3 Y 6/ ,13 ,13 ,1 13 6, 1?
1 - M ;, X1, X2,· · · , XM ,/ -, f3 <
,;,=3Y =f(X1, X2,· · · , X
M)! ;,X
i ,1<?
-=34;,7,,-63,12
63 ,3 +316! -,1;,Y31?
1 y = f(x1, x2,· · ·, x
M)3 61 - ;, ,/ x1, x2,· · · , x
M
, - M !! ,.-;, 611
-,! ++/- , ,1 +! %"!
<&=31,3 1/,++;, ,- ,
10 6, , , y 4 , - ,1 Y
6011! # U ,131616
,+/ 61 11 ,3 uc(y)3 k! , U = k uc(y)
1 01 61 Y / ;, y−U31 ;,
y+U34 Y =y±U!
<'= , - / - k - 11 - 01
6 101 U =k uc! +3 k / - !
@ 16, ++ 1uc - 11 - y3
U = 2uc <!!3 k = 2= 10 / - 01 - ++ *% e3
U = 3uc <!!3k= 3= 10 / -01 / ** e!
<(= 74 11 ;,1,! , ;, +1
6 , - ;, X
i ,+1 a
i! a
i ,1 74
!
<*= , ;, +1 +1, - ;, Xi +4
a1, a2,· · · , aN ,+1 A! A ai ,1 74
!
%"
(165)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(166)For Peer Review Only
IUPAC GB3C 2005/OCT/26
66 <41 -1 - - /,+ - 41
-;, +1= ,1 ,1 +/! 61 <!/! =
,146101++31,1/6111
6! +1 413 , LM-
! 66 ,1 + ;, ,1 - +6 +1
11 6- ;,<!/! Ei - Q/3#!%3
+! ##P ρ 1! - 13 #!#3 +! $=! -,
/66 J $$K!
;,,1661/+136,
,/ ,,/! -,1 4
+! -4 ,/ /!
- 12 ++16 +,616 J $%3 $&K16
@1 J $'KP - ,1 +,616
J (K!
(167)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(168)For Peer Review Only
IUPAC GB3C 2005/OCT/26
G /??1/
6+
6+ ++
/ ,
161
1+
12
/??1/
,/++
-+
/?/1 , + ++
+,1 1,1
, ,
++ + ++
/?1 ,/ ++
/?1 +0 ,,
,/++
,1 <=8
,
, ,
6 61?1,6
> >,,?? <=
> >,, 11,
> 6,/ ++
> >/ <6D μB=
6+ 6/+
>, >,
?7 /
++
? ++ ? - 01
+,/-
@ @/ +6,1 <4 @=
,+1, ++
/,
,+1/
,
O ,-1M O
+ ,6 +71
,
/ ++
/ ++
,+1 +++
F -OFOO 1+1,
/3 F ?/?1
Q
0/,
@ +6,1 1@/<- @ =
1,1 +Q
%'
(169)For Peer Review Only
IUPAC GB3C 2005/OCT/26
1,11 , +Q
Q ++
O 11 ,
U 1,1
U , 16,
Q
+ /-12 +
1,6+++
?+ 12
/?14++
7?/
/
-U +, 1+
@ ,,4
G 1/??/
$@ 1/$?4 /
1+++ ++
1 1,
F 12 -;,/
1-,
U 5/,?1,?U4?67
1++/ ,1
A 12, ;,,
12,8 -1 , -++
12 /
12
,,
# 6,
11+++ ,,
+,
+,
12
1?+ J+.K
^ /?1+ ^?
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(170)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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IUPAC GB3C 2005/OCT/26
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(176)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(177)
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IUPAC GB3C 2005/OCT/26
(178)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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(179)For Peer Review Only
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IUPAC GB3C 2005/OCT/26
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(182)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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(183)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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IUPAC GB3C 2005/OCT/26
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(185)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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IUPAC GB3C 2005/OCT/26
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(187)For Peer Review Only
IUPAC GB3C 2005/OCT/26
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(188)For Peer Review Only
IUPAC GB3C 2005/OCT/26
J "(K B!!!1!U! ,;,1,+
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(189)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(190)For Peer Review Only
IUPAC GB3C 2005/OCT/26
!
, 2"! ,
3 A3α +
>3 B3β >
Γ3 3γ / F
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(191)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(192)For Peer Review Only
IUPAC GB3C 2005/OCT/26
" #
(193)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(194)For Peer Review Only
IUPAC GB3C 2005/OCT/26
, - ,63 "
3"
("
(195)For Peer Review Only
IUPAC GB3C 2005/OCT/26
($
(196)For Peer Review Only
IUPAC GB3C 2005/OCT/26
)
2 92 927
−3
927
−5 ≈
@?<:@6;×10 −6 ≈
B?877:6×10 −3 ≈
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2) 927
3
92 927
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@?<:@6;×10 −3 ≈
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2 927
5
927
2
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2 9272;68 9272?;68 92?72;68 92 9B:7 ≈2=?:@8@
2 ≈2;;?;66 ≈7?2;;;66 ≈2?;;;66×10 −3 ≈
2?;28B@×10 −3
92 ≈2?@;;:<×10 −2
2 ≈:<@=?B: ≈:?<@=B: ≈:?<@=B:×10 −2 ≈
:?<7=:7×10 −2 ≈
82?B2=@=
.+ - ,- 6D ≈)!*(&*#" ≈ ""!"##
,L / W 2×10
−7
3 +! "(!
(197)For Peer Review Only
IUPAC GB3C 2005/OCT/26
(198)For Peer Review Only
IUPAC GB3C 2005/OCT/26
hν = hc ˜ ν = kT Em = NA E ˜ ν ν E Em T − 1 Eh − 1 − 1 − 1 b = ! × 10 4 "# $$# × 10 − 5 % "$ × 10 − 4 $!!# %%! × 10 − 6 # ## × 10 − 3 "! $$ × 10 − 3 $%" ! b = %%%! #$ × 10 − 5 ### &# × 10 − 10 $%! ## × 10 − 9 ! "%& × 10 − 10 %& %% × 10 − 7 !% & # × 10 − 8 $ % × 10 − b = !& %$ !& & × 10 9 #$ !& & % % #&$ $%%# $ #% × 10 4 b = "&#!!$$ $ " × 10 8 &#& %# $ % × 10 − 2 #$"! %$ %&#& !! #& $! × 10 4 Eh b = $ $# #! #"$ × 10 9 $%! $$ %" #!!&& # !&! %! $ × 10 5 − 1 b = "%!% $ !&# &# × 10 6 ##& !% × 10 − 3 &%# $ × 10 − 2 %"&" × 10 − 4 &% &&! & − 1 b = %$ !! &$" !% × 10 7 #$ #! × 10 − 3 $%%# $& × 10 − 2 !% #& × 10 − 3 $"$ !&%" b = &#! &%! # &"% ##$ × 10 4 %"& #! × 10 − 5 "# %$% × 10 − 5 %## "! × 10 − 6 "%$ $ % × 10 − 3 " & × 10 − 3 b = )(* * ) + , -+ ) *+ ,+) -+ + '( )+ +) */++ ( ( (+ #1 ! '( ) + (+) ( +* ( ) ) + ( !1 & '( ) *++ + ) + )++/ ( ) (+) b = !& %$ − 1 b = #$"! % $ − 1 ( *+ + ( )+ ) (1 aJ ) h b = 10 − 18 J 6 . 626 069 3 × 10 − 34 Js b =1 . 509 190 × 10 15 s −
1 b=1
. 509 190 × 10 9 MH z − 1 (1 cm − 1 ) hc
„ e e « b=
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IUPAC GB3C 2005/OCT/26
(200)For Peer Review Only
Changes made to the draft of the Green Book (GB) dated 2005/JUL/03
Listing prepared for the GB Reviewers by Jăurgen Stohner
just@ir.phys.chem.ethz.ch
As of 26 October 2005
1 General Matters
The entries in the table of section display changes applied to the 2005/JUL/93 draft of the Green Book which has been distributed at the Beijing Meeting 2005 (IUPAC GA) Only those changes are listed which go beyond corrected typos and changes of the layout Some of the changes have been made in response to pre-reviewer’s comments.
Please note that a line numbering has been introduced to facilitate your work For technical reasons, tables etc are not line-numbered; however, lines in tables can easily be named by the proper keyword An empty page can show a single numbered line, but this is for technical reasons and will not appear in print.
The Subject Index is missing Indexing will make the electronic version of the manuscript almost unreadable The index will be prepared when all points raised by the reviewers are discussed and settled This will be the very last step of editing the GB manuscript.
1 Reference to theNotes in the Tables is now consequently written as ‘see note x’ instead of ‘see
footnote x’ The term footnote is reserved for real footnotes to running text, as for example in section 7.1
2 Nucleă has been replaced by nuclei in the whole manuscript. 3 A consistent writing of sums with the lower index
i
instead of
i or
has been introduced for entries in the tables of the whole manuscript (where applicable). 4 After receiving the new IUPAC periodic table (now dated October 2005), the Secretary of
Commission II.1 was contacted about the new atomic weights The minutes of Commission II.1 from the Beijing Meeting were received and the few corrected atomic weights have been considered in section 6.2 After completion of the II.1 manuscript we will receive a copy to complete the now incomplete citation [123] in the submitted draft The atomic weights in section 6.2 are now consistent with those appearing in the new IUPAC periodic table.
5 Please note an error in the Commission I.1 Beijing Minutes: Based on a misunderstanding, it
was stated that the GB draft dated 2005/JUL/03 needs anupdateof the fundamental constants
and the atomic masses or weights (chapters and 6) By the time of the Beijing meeting, both chapters in the distributed draft were up-to-date (which can be seen by inspecting the list of references cited) The year of publication of ref [107] in the draft is misprinted and should read 2005 and the fundamental constants are therefore the most recent (also currently
1