Valence Bond Theory

✍ Scribed by David L. Cooper (Eds.)

• Publisher: Elsevier Science
• Year: 2002
• Tongue: English
• Leaves: 837
• Series: Theoretical and Computational Chemistry 10
• Edition: 1
• Category: Library

✦ Synopsis

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.

✦ Table of Contents

Content:
Preface
Page v

Chapter 1 A short history of VB theory Original Research Article
Pages 1-39
G.A. Gallup

Chapter 2 Modern valence bond description of gas-phase pericyclic reactions Original Research Article
Pages 41-53
David L. Cooper, Peter B. Karadakov, Thorstein Thorsteinsson

Chapter 3 Complete active space valence bond (CASVB) method and its application to chemical reactions Original Research Article
Pages 55-77
Haruyuki Nakano, Kazushi Sorakubo, Kenichi Nakayama, Kimihiko Hirao

Chapter 4 TURTLE—A gradient VBSCF program theory and studies of aromaticity Original Research Article
Pages 79-116
Joop H. van Lenthe, Fokke Dijkstra, Remco W.A. Havenith

Chapter 5 Generalized multistructural method: Theoretical foundations and applications Original Research Article
Pages 117-142
A.G.H. Barbosa, M.A.C. Nascimento

Chapter 6 A spin-free approach for valence bond theory and its applications Original Research Article
Pages 143-185
Wei Wu, Yirong Mo, Zexing Cao, Qianer Zhang

Chapter 7 BOVB—A valence bond method incorporating static and dynamic correlation effects Original Research Article
Pages 187-225
P.C. Hiberty, S. Shaik

Chapter 8 The biorthogonal valence bond method Original Research Article
Pages 227-259
Joseph J.W. McDouall

Chapter 9 Recent developments of the SCVB method Original Research Article
Pages 261-277
M. Sironi, M. Raimondi, R. Martinazzo, F.A. Gianturco, D.L. Cooper

Chapter 10 The Generalized Multiconfiguration Spin-Coupled method, STO optimization, and the electronic structure of BH₃ in its ground state Original Research Article
Pages 279-312
F.E. Penotti

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 Original Research Article
Pages 313-347
Antonino Famurali, Roberto Specchio, Ermanno Gianinetti, Mario Raimondi

Chapter 12 Valence bond structures for some molecules with four singly-occupied active-space orbitals: electronic structures, reaction mechanisms, metallic orbitals Original Research Article
Pages 349-378
Richard D. Harcourt

Chapter 13 The spin-free valence bond method: applications to metallic and electron rich systems Original Research Article
Pages 379-414
Reinaldo O. Vianna, Andréa D. Quintão

Chapter 14 VB analysis of wavefunctions calculated for chemical reactions in solution Original Research Article
Pages 415-445
Claudio Amovilli

Chapter 15 Resonating valence-bond theories for carbon π-networks and classical/quantum connections Original Research Article
Pages 447-502
D.J. Klein

Chapter 16 Clar's π-aromatic sextet revisited Original Research Article
Pages 503-533
Milan Randić

Chapter 17 A valence bond view of fullerenes Original Research Article
Pages 535-564
T.G. Schmalz

Chapter 18 Valence bond calculations and their applications to medium-sized conjugated hydrocarbons Original Research Article
Pages 565-602
Y. Jiang, S. Li

Chapter 19 Symmetric group approach to the theory of Heisenberg lattices Original Research Article
Pages 603-634
Norbert Flocke, Jacek Karwowski

Chapter 20 Valence bond theory of quantum cell models Original Research Article
Pages 635-697
S. Ramasesha, Z.G. Soos

Chapter 21 Spin permutation technique in the theory of strongly correlated electron systems Original Research Article
Pages 699-727
V.O. Cheranovskii

Chapter 22 Many body VB ansätze. From polymers and ladder materials to the square lattice Original Research Article
Pages 729-768
M.A. Garcia-Bach

Chapter 23 Exact ground states of one- and two-dimensional frustrated quantum spin systems Original Research Article
Pages 769-810
A.A. Ovchinnikov, V.Ya. Krivnov, D.V. Dmitriev

Index
Pages 811-816