Del 10 i serien Theoretical and Computational Chemistry

Valence Bond Theory

Inbunden, Engelska, 2002

5 249 kr

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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 TopicThe 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 TitleValence 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.

Produktinformation

Utgivningsdatum2002-06-05
Mått152 x 229 x 0 mm
Vikt1 940 g
FormatInbunden
SpråkEngelska
SerieTheoretical and Computational Chemistry
Antal sidor836
FörlagElsevier Science
ISBN9780444508898

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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.

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