Ideas of Quantum Chemistry P76 pps
Ideas of Quantum Chemistry P76 pps
... as the ratio of two polynomials:
[L/M]=
P
L
(x)
Q
M
(x)
(13.42)
where P
L
(x) is a polynomial of at most L-th degree, while Q
M
(x) is a poly-
nomial of M-th degree. The coefficients of the polynomials ... coefficients at the same powers
of x being equal we obtain the following system of equations for the unknowns p
i
and q
i
(there are L +M +1 of them, the number of equations i...
Ideas of Quantum Chemistry P112 pps
... the motion of the nu-
clei 228
diagram of Jabło
´
nski 391
diamagnetic effect 668
diamagnetic spin–orbit contribution 669
digonal hybridization 408
dilation of time 104
dimension of atomic orbital ... 734
teleportation 47
template interaction 751
tetrahedral hybridization 408
theorem of Brillouin 527
theorem of Koopmans 393
theory of resonance 521
thermalization 307
thermodynami...
Ideas of Quantum Chemistry P1 ppsx
... IDEAS OF
QUANTUM CHEMISTRY
C
ONTENTS
Introduction XXI
1. TheMagicofQuantumMechanics 1
1.1 Historyofarevolution 4
1.2 Postulates 15
1.3 TheHeisenberguncertaintyprinciple ... 73
2.2.3 Ananalogy 75
VII
Ideas of Quantum Chemistry P10 pps
... necessary for understanding quantum
chemistry.
What is needed?
• Postulates of quantum mechanics, Chapter 1 (necessary).
• Matrix algebra, Appendix A, p. 889 (advised).
• Centre -of- mass separation, Appendix ... as of one of its components, denoted by
ˆ
J
z
) commute. One
is able, therefore, to measure simultaneously the energy, the square of to-
tal angular momentum as well as...
Ideas of Quantum Chemistry P11 ppsx
... FUNCTIONS OF CLASS Q
The postulates of quantum mechanics, especially the probabilistic interpretation
of the wave function given by Max Born, limits the class of functions allowed (to
“class Q”, or quantum ).
Any ... square of the spin
S
2
and one of its components S
z
.
2.1.11 INDICES OF SPECTROSCOPIC STATES
In summary, assumptions about the homogeneity of space and time, i...
Ideas of Quantum Chemistry P14 ppsx
... separation t =t
=0.
3.1 A glimpse of classical relativity theory
97
Galileo Galilei (1564–1642), Italian
scientist, professor of mathemat-
ics at the University of Pisa. Only
those who have visited ... specialized in the precise measurements of
the speed of light.
His older colleague Edward Williams Mor-
ley was American physicist and chemist, pro-
fessor of chemistry at Weste...
Ideas of Quantum Chemistry P23 pps
... linear combination of the hydrogen atom orbitals (
ˆ
H is the Hamiltonian,
ˆ
J
2
is the operator of the square of the angular momentum,
ˆ
J
z
is the operator of the
z-component of the angular momentum):
a) ... the energy of the levels will:
a) stay the same; b) decrease four times; c) increase twice; d) decrease twice.
2. Tunnelling of a particle through a system of two rectan...
Ideas of Quantum Chemistry P28 pps
... coordinate system (SFCS) is composed of:
• the kinetic energy of the centre of mass,
• the rotational energy of the whole molecule,
• the kinetic energy of the internal motions (“vibrations”),
• ... director of the Ecole
Polytechnique in Paris. In 1829 Coriolis introduced the notion of work, the equivalence of work and
energy, and also a coupling of rotation and vibrations....
Ideas of Quantum Chemistry P29 ppsx
... characterized by
the density of states (the number of states per unit energy) as a function of en-
ergy. This may cause some confusion, because the number of continuum states in
density of states
any energy ... at
the University of Chicago. Franck also partici-
pated in the Manhattan Project. As a freshman
at the Department of Law at the University of
Heidelberg he made the ac...
Ideas of Quantum Chemistry P30 ppsx
... let us ignore the quantum nature of these vibrations
56
).
56
Electronic energy hypersurfaces represent the potential energy surface (PES) for the motion of
the nuclei. In the quantum mechanical ... set) of the system: the
3s orbital of Na (when the electron resides on Na; we have atoms) denoted by |3s
and the 3p
z
orbital of Cl (when the electron is on Cl; we have ions, z is t...