Valence Bond Methods
Theory and Applications

This book focuses on ab initio valence bond theory.

Gordon A. Gallup (Author)

9780521021272, Cambridge University Press

Paperback / softback, published 13 October 2005

256 pages, 46 b/w illus. 103 tables
24.4 x 19 x 1.4 cm, 0.414 kg

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. It also highlights the stability of this description to varying basis sets. There are references to the CRUNCH computer program for molecular structure calculations which is currently available in the public domain. The book will be of primary interest to researchers and students working on electronic theory and computation in chemistry and chemical physics.

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.

Subject Areas: Physical chemistry [PNR], Chemical physics [PHVQ]