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Valence Bond Methods Theory and Applications

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ISBN-10: 0521021278

ISBN-13: 9780521021272

Edition: 2005

Authors: Gordon A. Gallup

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Description:

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.
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Book details

Copyright year: 2005
Publisher: Cambridge University Press
Publication date: 10/13/2005
Binding: Paperback
Pages: 256
Size: 6.25" wide x 9.50" long x 0.50" tall
Weight: 0.880

Professor of Chemistry at the University of Nebraska, Lincoln.

Preface
Theory and Two-Electron Systems
Introduction
H2 and localised orbitals
H2 and delocalised orbitals
Three electrons in doublet states
Advanced methods for larger molecules
Spatial symmetry
Varieties of valence bond treatments
The physics of ionic structures
Examples and Interpretations
Selection of structures and arrangement of bases
Four simple three-electron systems
Second row homonuclear diatomics
Second row heteronuclear diatomics
Methane, ethane and hybridization
Rings of hydrogen atoms
Aromatic compounds
Interaction of molecular fragments
Appendix
Bibliography