Valence Bond Methods: Theory and Applications

by Gordon A. Gallup

• ISBN13: 9780521021272
• ISBN10: 0521021278
• Format: Paperback
• Copyright: 2005-10-13
• Publisher: Cambridge University Press

Summary

Valence bond theory is one of two commonly used methods in molecular quantum mechanics; the other is molecular orbital theory. This book focuses on the first of these methods: ab initio valence bond theory. The book is split into two parts. Part I gives simple examples of two-electron calculations and the necessary theory to extend these to larger systems. Part II gives a set of case studies of related molecule sets designed to show the nature of the valence bond description of molecular structure. The book is of primary interest to researchers and students working on electronic theory and computation in chemistry and chemical physics.

Table of Contents

Preface

Part I. Theory and Two-Electron Systems: 1. Introduction

2. H2 and localised orbitals

3. H2 and delocalised orbitals

4. Three electrons in doublet states

5. Advanced methods for larger molecules

6. Spatial symmetry

7. Varieties of valence bond treatments

8. The physics of ionic structures

Part II. Examples and Interpretations: 9. Selection of structures and arrangement of bases

10. Four simple three-electron systems

11. Second row homonuclear diatomics

12. Second row heteronuclear diatomics

13. Methane, ethane and hybridization

14. Rings of hydrogen atoms

15. Aromatic compounds

16. Interaction of molecular fragments

Appendix

Bibliography.