Ideas of Quantum Chemistry P55 ppt
Ideas of Quantum Chemistry P55 ppt
... the
future of quantum chemistry!
23
W. Kołos, B. Jeziorski, H.J. Monkhorst, K. Szalewicz, Int. J. Quantum Chem. S19 (1986) 421.
24
Neutrinos are stable fermions of spin
1
2
. Three types of neutrinos ... University of Saskatche-
wan in Saskatoon and the
University of Ottawa. The great-
est spectroscopist of the XX
century. Herzberg laid the
foundations of molecular spec-
t...
Ideas of Quantum Chemistry P2 ppt
... 742
13.11.1PaulihardnessofthevanderWaalssurface 743
13.11.2Quantumchemistryofconfinedspace–thenanovessels 743
13.12Synthonsandsupramolecularchemistry 744
13.12.1Boundornotbound 745
13.12.2 Distinguished role of the ... Inductionenergynon-additivity 735
13.9.5 Additivityofthesecond-orderdispersionenergy 740
13.9.6 Non-additivityofthethird-orderdispersioninteraction 741
ENGINEERING OF INTERM...
Ideas of Quantum Chemistry P6 pptx
... is
mean value of measurements
Fig. 1.9. The results of measurements of a quantity A are the eigenvalues of the operator
ˆ
A: E
1
and E
2
.
Postulate V (spin angular momentum)
spin
Spin of elementary ... systems.
16
1. The Magic of Quantum Mechanics
moving along a single coordinate axis x (the mathematical foundations of quantum
mechanics are given in Appendix B on p. 895).
P...
Ideas of Quantum Chemistry P8 pptx
... and some of the inequalities they have to fulfil. The the-
orem pertains to the basic logic of the measurements and is valid independently
of the kind of particles and of the nature of their interaction. ... Copenhagen for quantum mechanics was like Rome for
catholics, and Bohr played the role of the president of the Quantum Faith Con-
gregation.
52
The picture of the wor...
Ideas of Quantum Chemistry P16 pptx
... abyss
of the sea without a bottom.
22
The presence of the Dirac sea makes the Dirac the-
ory, in fact, a theory of an infinite number of particles, whereas formally it was
only a theory of a single ... CALCULATION OF THE GROUND STATE OF THE
HYDROGEN-LIKE ATOM WITHIN DIRAC THEORY
Matrix form of the Dirac equation
We will use the Dirac equation (3.59). First, the basis set compos...
Ideas of Quantum Chemistry P25 pptx
... disposal all the necessary solutions of eq. (5.16). The eigenfunctions of
the
ˆ
H
(0)
operator appeared as a consequence of using them as the complete set of
functions (e.g., in expanding ψ
(1)
k
). ... ψ
k
(λ) are analytical functions
of λ (p. 205). In this mathematical aspect of the physical problem we may treat λ
as a complex number. Then the radius of convergence ρ of the...
Ideas of Quantum Chemistry P27 ppt
... describe future vibrations of the molecule (changes
of R) as well as its rotations (changes of the direction of R).
A simple analogy
Let us stop for a while to catch the sense of the adiabatic approximation.
To ... PES, for the motion of the nuclei, rep-
resents one of the most important ideas in chemistry. This concept makes possible
contact with what chemists call the spati...
Ideas of Quantum Chemistry P31 pptx
... has to be convex as a function of the positions of the nuclei.
6. Please choose the wrong answer. As a result of the rotational excitation J → (J +1) of a
molecule of length R:
a) the angular momentum ... func-
tion in the form of a product of an electronic function and a function describing the
motion of the nuclei; c) leads to the notion of the potential energy curve for t...
Ideas of Quantum Chemistry P33 ppt
... a
function of the configuration of the nuclei. Our motivation is as follows:
• economy of computation: ab initio calculations of the electronic energy for larger
molecules would have been many orders of ... oligopeptide the num-
ber of conformations is of the order
36
of 10
20
, and for a hundred amino acids –
35
Wijnand Schepens, PhD thesis, University of Gand, 2000.
36
The...
Ideas of Quantum Chemistry P34 pptx
... bond
One of the molecules is a donor, the other is an acceptor of a proton, Fig. 7.10.a.
A local minimum of smaller stability appears when one of the water molecules
serves as a donor of two protons, ... 7.10.a):
• stretchingofthehydrogenbondO–H O(thevibrationoftwowatermolecules
treated as entities): 183 cm
−1
• bendingofthehydrogenbondO–H Ointheplaneofthefigure:345cm
−1
• bendingoft...