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Determination and Interpretation of Molecular Wave Functions [Minkštas viršelis]

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(University of Exeter)
  • Formatas: Paperback / softback, 216 pages, aukštis x plotis x storis: 229x152x19 mm, weight: 500 g, Worked examples or Exercises
  • Išleidimo metai: 19-Mar-2009
  • Leidėjas: Cambridge University Press
  • ISBN-10: 0521105676
  • ISBN-13: 9780521105675
Kitos knygos pagal šią temą:
Determination and Interpretation of Molecular Wave FunctionsDidesnis paveikslėlis
  • Formatas: Paperback / softback, 216 pages, aukštis x plotis x storis: 229x152x19 mm, weight: 500 g, Worked examples or Exercises
  • Išleidimo metai: 19-Mar-2009
  • Leidėjas: Cambridge University Press
  • ISBN-10: 0521105676
  • ISBN-13: 9780521105675
Kitos knygos pagal šią temą:
Pastovi nuoroda: https://www.kriso.lt/db/9780521105675.html
Raktažodžiai:
First published in 1976, this monograph presents an exposition of some of the more important theoretical and computational techniques that have been developed for the determination and interpretation of molecular wave functions.

First published in 1976, this monograph presents an exposition of some of the more important theoretical and computational techniques that have been developed for the determination and interpretation of molecular wave functions. Although a comprehensive theory of the electronic structure and bonding in molecules had been developed by 1960, only with the advent of the electronic computer in the late 1950s did it become possible to perform accurate non-empirical calculations for molecules of chemical interest; indeed, much of the subsequent evolution of the theory has occurred in parallel with the development of computing machines and techniques.

Daugiau informacijos

First published in 1976, this monograph presents an exposition of some of the more important theoretical and computational techniques that have been developed for the determination and interpretation of molecular wave functions.
Preface vii
1 Introduction 1
1.1 The Schrodinger equation
1
1.2 Atomic units
3
1.3 The variation principle
5
1.4 Matrix representation of the Schrodinger equation
8
1.5 Perturbation theory
9
2 Symmetry 13
2.1 Introduction
13
2.2 Group theory
13
2.3 Group theory and the Schrodinger equation
22
2.4 Projection operators
23
2.5 Electron permutation symmetry. The Pauli principle
24
2.6 Spatial symmetry
27
2.7 Spin symmetry
34
3 The orbital approximation 37
3.1 Introduction
37
3.2 Hartree—Fock theory
40
3.3 The restricted Hartree—Fock model
48
3.4 Koopmans' theorem
53
3.5 Brillouin's theorem
55
3.6 Unrestricted and extended Hartree—Fock models
57
4 Beyond the orbital approximation 62
4.1 Electron correlation
62
4.2 Configuration interaction
65
4.3 Perturbative treatment of electron correlation
67
4.4 Electron correlation in methane and fluorine
73
4.5 Relativistic corrections
76
5 Representation of the orbitals 80
5.1 Matrix formulation of Hartree—Fock theory
80
5.2 Atomic orbitals
83
5.3 The LCAO—MO method
85
5.4 Slater-type molecular orbitals
86
5.5 Gaussian-type molecular orbitals
88
5.6 The minimal basis
95
5.7 Double-zeta and extended bases
98
5.8 Excited states
101
5.9 The floating spherical Gaussian orbital model
107
6 The electron distribution 111
6.1 The one-electron density function
111
6.2 One-electron properties
117
6.3 Charge-density maps
121
6.4 Localized orbitals
129
6.5 Population analysis
148
6.6 Orbital energies and atomic charges
159
7 The chemical bond 169
7.1 The virial theorem
169
7.2 Delocalization and contraction
171
7.3 Conformational changes
188
References 195
Index 201