UID:
almahu_9949697723702882
Format:
1 online resource (837 p.)
Edition:
1st ed.
ISBN:
1-281-04853-4
,
9786611048532
,
0-08-054349-9
Series Statement:
Theoretical and computational chemistry ; 10
Content:
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 incr
Note:
Description based upon print version of record.
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Cover; Table of Contents; Preface; Chapter 1. A Short History of VB Theory; 1. Introduction; 2. History: PreWWII; 3. History: PostWWII and Automatic Computation; 4. Early Ideas; Chapter 2. Modern Valence-Bond Description of Gas-Phase Pericyclic Reactions; 1. Introduction; 2. Spin-Coupled Approach; 3. Overview of CMVB; 4. Pericyclic Reactions; 5. Conclusions; Chapter 3. Complete Active Space Valence Bond (CASVB) Method and its Application to Chemical Reactions; 1. Introduction; 2. Overview of CASVB Method; 3. Application to Chemical Reactions; 4. Concluding Remarks
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Chapter 4. TURTLE - A Gradient VBSCF Program. Theory and Studies of Aromaticity1. Introduction; 2. Wavefunction Optimisation; 3. Expressions for the Energy and its Derivatives; 4. Program; 5. Applications; 6. Conclusions; Chapter 5. Generalized Multistructural Method: Theoretical Foundations and Applications; 1. Theoretical Foundations; 2. Applications; 3. Final Remarks; Chapter 6. A Spin-Free Approach for Valence Bond Theory and its Applications; 1. Introduction; 2. Bonded Tableau Valence Bond Approach; 3. Paired-Permanent-Determinant Algorithm for Nonorthogonal Valence Bond Method
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4. Xiamen-99 - an Ab Initio Spin-Free Valence Bond Program5. Applications; 6. Summary; Chapter 7. BOVB - A Valence Bond Method Incorporating Static and Dynamic Electron Correlation Effects; 1. Introduction; 2. Electron Correlation in VB Theory; 3. The Breathing Orbital Valence Bond Method; Chapter 8. The Biorthogonal Valence Bond Method; 1. Introduction; 2. Principles of Biorthogonal Valence Bond Theory; 3. Illustrative Calculations; 4. Applications; 5. Conclusions; Chapter 9. Recent Development of the SCVB Method; 1. Introduction; 2. SC Approach; 3. SCVB; 4. SCWB; 5. MR-SCVB* Approach
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6. Applications of SCVB* and MR-SCVB*7. Conclusions; Chapter 10. The Generalized Multiconfiguration Spin-Coupled Method, STO Optimization, and the Electronic Structure of BH3 in its Ground State; 1. Introduction; 2. The GMCSC Method; 3. The Need for Multiconfiguration Descriptions of the Electronic Structure; 4. The Electronic Structure of BH3 (lAi); 5. Conclusions; 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; 1. Introduction; 2. Theory; 3. Examples of Applications
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4. ConclusionsChapter 12. Valence Bond Structures for Some Molecules with Four Singly-Occupied Active-Space Orbitals: Electronic Structures, Reaction Mechanisms, Metallic Orbitals; 1. Singlet and Triplet Spin Wavefunctions for Four Singly- Occupied Active Space Orbitals; 2. Valence Bond Considerations for HCNO; 3. ONC-CNO and Isoelectronic Molecules; 4. Some Other Singlet-Spin Conservation Reactions; 5. O2 (S= 1) + 2X (S=1/2)-XO2X (S=0) or O2 (S = 1) + Y(S = 1) - YO2 (S = 0); 6. Electron Conduction in Alkali Metals; 7. Conclusions
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Chapter 13. The Spin-Free Valence Bond Method: Applications to Metallic and Electron Rich Systems
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English
Additional Edition:
ISBN 0-444-50889-9
Language:
English
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