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Valence Bond Methods
Theory and Applications

£27.99

  • Date Published: October 2005
  • availability: Available
  • format: Paperback
  • isbn: 9780521021272

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  • 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.

    • Contains a series of example results showing the effect of basis choice
    • Accompanying website giving access to the CRUNCH program
    • Suggests ideas for further investigations using the CRUNCH program
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    Product details

    • Date Published: October 2005
    • format: Paperback
    • isbn: 9780521021272
    • length: 256 pages
    • dimensions: 244 x 190 x 14 mm
    • weight: 0.414kg
    • contains: 46 b/w illus. 103 tables
    • availability: Available
  • 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.

  • Author

    Gordon A. Gallup, University of Nebraska, Lincoln
    Professor of Chemistry at the University of Nebraska, Lincoln.

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