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### Table of contents

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#### 1 - INTRODUCTION

Pages 1-3 - Book chapterNo access
#### 2 - THE SCHRÖDINGER EQUATION

Pages 4-17 - Book chapterNo access
#### 3 - THE ORBITAL APPROXIMATION

Pages 18-38 - Book chapterNo access
#### 4 - ATOMIC ORBITALS

Pages 39-53 - Book chapterNo access
#### 5 - THE MOLECULAR ORBITAL AND VALENCE BOND METHODS

Pages 54-74 - Book chapterNo access
#### 6 - PRACTICAL MOLECULAR WAVE FUNCTIONS

Pages 75-90 - Book chapterNo access
#### 7 - THE GENERAL STRATEGY

Pages 91-103 - Book chapterNo access
#### 8 - MOLECULAR INTEGRALS - COMPUTATION AND STORAGE

Pages 104-132 - Book chapterNo access
#### 9 - ORBITAL TRANSFORMATIONS

Pages 133-158 - Book chapterNo access
#### 10 - POPULATION ANALYSIS AND PHYSICAL INTERPRETATION

Pages 159-168 - Book chapterNo access
#### 11 - OPEN SHELL SYSTEMS

Pages 169-181 - Book chapterNo access
#### 12 - THE USE OF MOLECULAR SYMMETRY

Pages 182-208 - Book chapterNo access
#### 13 - LOCALISED DESCRIPTIONS OF ELECTRONIC STRUCTURE

Pages 209-231 - Book chapterNo access
#### POST SCRIPT

Pages 232-234 - Book chapterNo access
#### APPENDIX A - GTF MOLECULAR INTEGRALS

Pages 235-239 - Book chapterNo access
#### APPENDIX B - PROGRAM PACKAGES

Pages 240-241 - Book chapterNo access
#### APPENDIX C - SAMPLE PROGRAMS

Pages 242-262 - Book chapterNo access
#### INDEX

Page 263 - Book chapterNo access
#### INDEX OF MATRICES

Pages 264-266 - Book chapterNo access
#### INDEX OF ROMAN SYMBOLS

Pages 267-269 - Book chapterNo access
#### INDEX OF GREEK SYMBOLS

Pages 270-271

## About the book

### Description

Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinger equation to solve the electronic structure of molecular systems. This discussion is followed by two chapters that describe the chemical and mathematical nature of orbital theories in quantum chemistry. Two general ways of using chemical and physical information in looking for approximate solutions of the Schrödinger equation are highlighted: model approximations and numerical approximations. Attention then turns to atomic orbitals as the basis of a description of molecular electronic structure; practical molecular wave functions; and a general strategy for performing molecular valence calculations. The final chapter examines the nature of the valence electronic structure by using invariance with respect to transformations among the occupied molecular orbitals and among the atomic orbitals. This text will be of interest to students and practitioners of chemistry, biochemistry, and quantum mechanics.

Ab Initio Valence Calculations in Chemistry describes the theory and practice of ab initio valence calculations in chemistry and applies the ideas to a specific example, linear BeH2. Topics covered include the Schrödinger equation and the orbital approximation to atomic orbitals; molecular orbital and valence bond methods; practical molecular wave functions; and molecular integrals. Open shell systems, molecular symmetry, and localized descriptions of electronic structure are also discussed. This book is comprised of 13 chapters and begins by introducing the reader to the use of the Schrödinger equation to solve the electronic structure of molecular systems. This discussion is followed by two chapters that describe the chemical and mathematical nature of orbital theories in quantum chemistry. Two general ways of using chemical and physical information in looking for approximate solutions of the Schrödinger equation are highlighted: model approximations and numerical approximations. Attention then turns to atomic orbitals as the basis of a description of molecular electronic structure; practical molecular wave functions; and a general strategy for performing molecular valence calculations. The final chapter examines the nature of the valence electronic structure by using invariance with respect to transformations among the occupied molecular orbitals and among the atomic orbitals. This text will be of interest to students and practitioners of chemistry, biochemistry, and quantum mechanics.

## Details

### ISBN

978-0-408-70551-6

### Language

English

### Published

1974

### Copyright

Copyright © 1974 Elsevier Ltd. All rights reserved.

### Imprint

Butterworth-Heinemann