Valence Bond Theory - 1st Edition - ISBN: 9780444508898, 9780080543499

Valence Bond Theory, Volume 10

1st Edition

Authors: David Cooper
eBook ISBN: 9780080543499
Hardcover ISBN: 9780444508898
Imprint: Elsevier Science
Published Date: 5th June 2002
Page Count: 836
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Table of Contents

Chapter 1. A Short History of VB Theory. Chapter 2. Modern Valence-Bond Description of Gas-Phase Pericyclic Reactions. Chapter 3. Complete Active Space Valence Bond (CASVB) Method and its Application to Chemical . Chapter 4. TURTLE ⊣ A Gradient VBSCF Program. Theory and Studies of Aromaticity. Chapter 5. Generalized Multistructural Method: Theoretical Foundations and Applications. Chapter 6. A Spin-Free Approach for Valence Bond Theory and its Applications. Chapter 7. BOVB ⊣ A Valence Bond Method. Incorporating Static and Dynamic Electron Correlation Effects. Chapter 8. The Biorthogonal Valence Bond Method. Chapter 9. Recent Development of the SCVB Method. Chapter 10. The Generalized Multiconfiguration Spin-Coupled Method, STO Optimization, and the Electronic Structure of BH3 in its Ground State. Chapter 11. Ab Initio Computational Approaches to Weakly Interacting Systems in the Framework of the Valence Bond Theory: From Small to Large van der Waals Molecules. Chapter 12. Valence Bond Structures for Some Molecules with Four Singly-Occupied Active-Space Orbitals: Electronic Structures, Reaction Mechanisms, Metallic Orbitals. Chapter 13. The Spin-Free Valence Bond Method: Applications to Metallic and Electron Rich Systems. Chapter 14. VB Analysis of Wavefunctions Calculated for Chemical Reactions in Solution. Chapter 15. Resonating Valence-Bond Theories for Carbon p-Networks and Classical/Quantum Connections. Chapter 16. Clar's p-Aromatic Sextet Revisited. Chapter 17. A Valence Bond View of Fullerenes.

Chapter 18. Valence-Bond Calculations and Their Applications to Medium-Sized Conjugated Hydrocarbons. Chapter 19. Symmetric Group Approach to the Theory of Heisenberg Lattices. Chapter 20. Valence Bond Theory of Quantum Cell Models. Chapter 21. Spin Permutation Technique in the Theory of Strongly Correlated Electron Systems. Chapter 22. Many Body VB Ansätze. From Polymers and Ladder Materials to the Square Lattice. Chapter 23. Exact Ground State of One- and Two-Dimensional Frustrated Quantum Spin Systems.


Description

Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical bonding. Its language and concepts permeate much of chemistry, at all levels. Various modern formulations of VB theory represent serious tools for quantum chemical studies of molecular electronic structure and reactivity. In physics, there is much VB-based work (particularly in semi-empirical form) on larger systems. Importance of Topic The last decade has seen significant advances in methodology and a vast increase in the range of applications, with many new researchers entering the field.

Why This Title Valence Bond Theory succeeds in presenting a comprehensive selection of contributions from leading valence bond (VB) theory researchers throughout the world. It focuses on the vast increase in the range of applications of methodology based on VB theory during the last decade and especially emphasizes recent advances.

Readership

AUDIENCE: for experimental and research chemists who use theoretical and computational techniques in their work.


Details

No. of pages:
836
Language:
English
Copyright:
© Elsevier Science 2002
Published:
Imprint:
Elsevier Science
eBook ISBN:
9780080543499
Hardcover ISBN:
9780444508898

About the Authors

David Cooper Author

Affiliations and Expertise

University of Liverpool, Liverpool, UK.