Valence Bond Theory

Front Cover
Elsevier, Jun 5, 2002 - Science - 836 pages
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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.
 

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Contents

Chapter 1 A Short History of VB Theory
1
Chapter 2 Modern ValenceBond Description of GasPhase Pericyclic Reactions
41
Chapter 3 Complete Active Space Valence Bond CASVB Method and its Application to Chemical Reactions
55
Chapter 4 TURTLE A Gradient VBSCF Program Theory and Studies of Aromaticity
79
Theoretical Foundations and Applications
117
Chapter 6 A SpinFree Approach for Valence Bond Theory and its Applications
143
Chapter 7 BOVB A Valence Bond Method Incorporating Static and Dynamic Electron Correlation Effects
187
Chapter 8 The Biorthogonal Valence Bond Method
227
Chapter 14 VB Analysis of Wavefunctions Calculated for Chemical Reactions in Solution
415
Chapter 15 Resonating ValenceBond Theories for Carbon лNetworks and ClassicalQuantum Connections
447
Chapter 16 Clars лAromatic Sextet Revisited
503
Chapter 17 A Valence Bond View of Fullerenes
535
Chapter 18 ValenceBond Calculations and Their Applications to MediumSized Conjugated Hydrocarbons
565
Chapter 19 Symmetric Group Approach to the Theory of Heisenberg Lattices
603
Chapter 20 Valence Bond Theory of Quantum Cell Models
635
Chapter 21 Spin Permutation Technique in the Theory of Strongly Correlated Electron Systems
699

Chapter 9 Recent Development of the SCVB Method
261
Chapter 10 The Generalized Multiconfiguration SpinCoupled Method STO Optimization and the Electronic Structure of BH3 in its Ground State
279
From Small to Large van der Waals Molecules
313
Electronic Structures Reaction Mechanisms Metallic Orbitals
349
Applications to Metallic and Electron Rich Systems
379
Chapter 22 Many Body VB Ansätze From Polymers and Ladder Materials to the Square Lattice
729
Chapter 23 Exact Ground State of One and TwoDimensional Frustrated Quantum Spin Systems
769
Index
811
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About the author (2002)

David K.C. Cooper, MD, PhD, FRCS, is a heart transplant surgeon and researcher. He completed his medical education at the University of London, then trained in general surgery and heart surgery in the U.K. with periods of research at Harvard, Cambridge, and London. In the late 1970s, he was a member of the team that performed the first successful series of heart transplants in the U.K. In 1980, Dr. Cooper was appointed to the faculty of the University of Cape Town Medical School in South Africa, where he had responsibility for the heart transplant program under Prof. Christiaan Barnard. In 1987 he moved to Oklahoma City, where he continued his work in heart transplantation and research, and later accepted a research appointment at Harvard Medical School. During this time, he began meeting the pioneer surgeons who make up the personalities profiled in his book, "Daring Young Men". Dr. Cooper has published almost 500 medical and scientific papers and chapters, and has edited or co-edited six major textbooks. He holds three doctorate degrees, and is a fellow of both the Royal College of Surgeons of England and the American College of Surgeons. He is now director of a research group at the Thomas E. Starzl Transplantation Institute at the University of Pittsburgh Medical Center, where he also is a professor of surgery.