Ideas of Quantum Chemistry P38 potx
Ideas of Quantum Chemistry P38 potx
... and double
orbital occupancy. The first of these is of fundamental importance, the second is
of a technical nature.
25
We often assume the double occupancy of orbitals within what is called the
closed ... a 1s
2
shell of impressive “closure”, because the HOMO–LUMO energy difference cal-
culated in a good quality basis set (6-31G
∗∗
, see p. 364) of atomic orbitals is of the order...
Ideas of Quantum Chemistry P18 potx
... of
the application of the theory.
R.P. Feynman, “QED – The Strange Theory of Light and Matter”, Princeton University
Press, Princeton, 1988.
Excellent book written by one of the celebrities of ... rest mass of the particle.
• Paul Dirac factorized the left hand side of this equation by treating it as the difference
of squares. This gave two continua of energy separated by a...
Ideas of Quantum Chemistry P19 potx
... atom
orbitals will easily recognize the resemblance of the above figures to some of them (cf. pp. 180–185),
because of the rule mentioned above.
the length of the molecule (averaging the potential energy ... prob-
ability) of going left or right.
19
The second derivative is discontinuous, because of the form of the potential function V(x) intro-
duced.
4.3 Tunnelling effect
155
T...
Ideas of Quantum Chemistry P53 potx
... result is virtually independent
of the choice of unit cell motif. This arbitrariness of choice of subsystems looks
analogous to the arbitrariness of the choice of coordinate system. The final results
do ... the formation of the basis vectors of the inverse
lattice.
• Linear combinations of them (with integer coefficients) determine the inverse lattice.
• The Wigner–Seitz unit...
Ideas of Quantum Chemistry P69 potx
... A(r
j
)]givenby
N
j=1
1
2m
(
ˆ
p
j
+
e
c
A
j
)
2
,wehavethe
Coulomb potential
ˆ
V of the interaction
of all the charged particles. Next, we
have:
– The interaction of the spin magnetic
moments of the electrons (
ˆ
H
SH
)and
of the nuclei (
ˆ
H
IH
)withthefieldH.
These ... (H. Hameka, “Advanced
Quantum Chemistry , Addison-Wesley Publishing Co., Reading, Massachusetts (1965), p. 4...
Ideas of Quantum Chemistry P72 potx
... composed of a hydrogen molecule
interacting with two OH radicals:
etc.
Choice of subsystems is of no importance from the point of view of mathematics,
but is of crucial importance from the point of ... (1837–1923), Dutch
physicist, professor at the
University of Amsterdam. His
research topic was the influ-
ence of intermolecular forces
on the properties of gases
(equation...
Ideas of Quantum Chemistry P85 potx
... Motion of Electrons and Nuclei: Chemical Reactions
Kenichi Fukui (1918–1998),
Japanese chemist, profes-
sor at the Kyoto University.
One of the first scholars who
stressed the importance of
the ... Motion of Electrons and Nuclei: Chemical Reactions
Fig. 14.15. The complete set of the six singlet wave functions (“structures”), that arise from occupation
of the donor orbital n and o...
Ideas of Quantum Chemistry P91 potx
... machinery of tomorrow.
15.14 THE MEASURE OF INFORMATION
The TV News service presents a series of information items each evening. What
kind of selection criteria are used by the TV managers? One of possible ... mathematician, from
1910 professor at the Jan
Casimir University in Lwów,
and from 1918 at the Univer-
sity of Warsaw. One of the
founders of the famous Pol-
ish school...
Ideas of Quantum Chemistry P96 potx
... The number of irreducible rep-
resentations is equal to the number of classes (three in our case), i.e. the table of
characters is square. On the left-hand side we have the symbol of the representa-
tion ... operations
of the same class.
Note that
to find a(α) it is sufficient to know the characters of the representations, the
representations themselves are not necessary.
Tables of...
Ideas of Quantum Chemistry P98 potx
... contains the square of Q
i
,i.e.thesignofthe
deviations of the equivalent atoms is irrelevant.
The squares of the deviations, and therefore function ψ
i0
itself, transform
independently of i.
Let us ... the absolute values of the deviations of the equivalent
atoms are the same. This means that the squares of deviations transform
according to the fully symmetric representation...