Elsevier S & T

Valence Bond Theory

Cooper, David

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Table of contents
  • Cover
  • Table of Contentsvii
  • Prefacev
  • Chapter 1. A Short History of VB Theory1
  • 1. Introduction1
  • 2. History: PreWWII2
  • 3. History: PostWWII and Automatic Computation14
  • 4. Early Ideas21
  • Chapter 2. Modern Valence-Bond Description of Gas-Phase Pericyclic Reactions41
  • 1. Introduction41
  • 2. Spin-Coupled Approach42
  • 3. Overview of CMVB43
  • 4. Pericyclic Reactions44
  • 5. Conclusions51
  • Chapter 3. Complete Active Space Valence Bond (CASVB) Method and its Application to Chemical Reactio55
  • 1. Introduction55
  • 2. Overview of CASVB Method57
  • 3. Application to Chemical Reactions64
  • 4. Concluding Remarks76
  • Chapter 4. TURTLE - A Gradient VBSCF Program. Theory and Studies of Aromaticity79
  • 1. Introduction79
  • 2. Wavefunction Optimisation80
  • 3. Expressions for the Energy and its Derivatives82
  • 4. Program91
  • 5. Applications92
  • 6. Conclusions112
  • Chapter 5. Generalized Multistructural Method: Theoretical Foundations and Applications117
  • 1. Theoretical Foundations117
  • 2. Applications135
  • 3. Final Remarks139
  • Chapter 6. A Spin-Free Approach for Valence Bond Theory and its Applications143
  • 1. Introduction143
  • 2. Bonded Tableau Valence Bond Approach146
  • 3. Paired-Permanent-Determinant Algorithm for Nonorthogonal Valence Bond Method151
  • 4. Xiamen-99 – an Ab Initio Spin-Free Valence Bond Program160
  • 5. Applications163
  • 6. Summary183
  • Chapter 7. BOVB - A Valence Bond Method Incorporating Static and Dynamic Electron Correlation Effect187
  • 1. Introduction187
  • 2. Electron Correlation in VB Theory188
  • 3. The Breathing Orbital Valence Bond Method194
  • Chapter 8. The Biorthogonal Valence Bond Method227
  • 1. Introduction227
  • 2. Principles of Biorthogonal Valence Bond Theory229
  • 3. Illustrative Calculations239
  • 4. Applications248
  • 5. Conclusions257
  • Chapter 9. Recent Development of the SCVB Method261
  • 1. Introduction261
  • 2. SC Approach262
  • 3. SCVB264
  • 4. SCWB265
  • 5. MR-SCVB* Approach267
  • 6. Applications of SCVB* and MR–SCVB*271
  • 7. Conclusions276
  • Chapter 10. The Generalized Multiconfiguration Spin-Coupled Method, STO Optimization, and the Electr279
  • 1. Introduction279
  • 2. The GMCSC Method282
  • 3. The Need for Multiconfiguration Descriptions of the Electronic Structure288
  • 4. The Electronic Structure of BH3 (lAi)290
  • 5. Conclusions309
  • Chapter 11. Ab Initio Computational Approaches to Weakly Interacting Systems in the Framework of the313
  • 1. Introduction313
  • 2. Theory317
  • 3. Examples of Applications322
  • 4. Conclusions342
  • Chapter 12. Valence Bond Structures for Some Molecules with Four Singly-Occupied Active-Space Orbita349
  • 1. Singlet and Triplet Spin Wavefunctions for Four Singly- Occupied Active Space Orbitals350
  • 2. Valence Bond Considerations for HCNO351
  • 3. ONC-CNO and Isoelectronic Molecules354
  • 4. Some Other Singlet-Spin Conservation Reactions359
  • 5. O2 (S= 1) + 2X (S=1/2)–XO2X (S=0) or O2 (S = 1) + Y(S = 1) – YO2 (S = 0)365
  • 6. Electron Conduction in Alkali Metals372
  • 7. Conclusions375
  • Chapter 13. The Spin–Free Valence Bond Method: Applications to Metallic and Electron Rich Systems379
  • 1. Introduction379
  • 2. Insulator to Metal Transition in Hydrogen Under Pressure382
  • 3. Study of the Electronic Structure of Anionic Lithium Clusters389
  • 4. Study of the Electronic Structure of Neutral Lithium Clusters403
  • 5. Study of the Stability of Lithium Clusters410
  • 6. Conclusion413
  • Chapter 14. VB Analysis of Wavefunctions Calculated for Chemical Reactions in Solution415
  • 1. Introduction415
  • 2. Solvent Effect419
  • 3. Two Electron – Two Centre Bond Breaking423
  • 4. Four Electron – Three Centre Rearrangements428
  • 5. Elementary Processes Involving More Than Four Electrons437
  • 6. Concluding Remarks443
  • Chapter 15. Resonating Valence-Bond Theories for Carbon π-Networks and Classical/Quantum Connection447
  • 1. Introductory Historical Survey447
  • 2. Theoretic Framework453
  • 3. Hierarchy of VB Models459
  • 4. Enumeration of Kekulé Structures466
  • 5. Conjugated Circuits Theory473
  • 6. Miscellanous Qualitative Approaches478
  • 7. Prognosis & Outlook492
  • Chapter 16. Clar's pi-Aromatic Sextet Revisited503
  • 1. Introduction503
  • 2. Innate Degree of Freedom of Kekulé Structures505
  • 3. On Superposition of Kekulé Structures510
  • 4. Novel Definition of Clar Structures514
  • 5. On Generalized Clar Structures516
  • 6. On Construction of k-Clar Structures520
  • 7. Illustration of k-Clar Structures for Smaller Benzenoid Hydrocarbons523
  • 8. Concluding Remarks531
  • Chapter 17. A Valence Bond View of Fullerenes535
  • 1. Introduction535
  • 2. Hüickel Versus Valence Bond Pi Electron Models537
  • 3. Conjugated Circuit Results543
  • 4. Heisenberg Calculations545
  • 5. Hubbard Calculations550
  • 6. PPP Calculations554
  • 7. Conclusion561
  • Chapter 18. Valence-Bond Calculations and Their Applications to Medium-Sized Conjugated Hydrocarbons565
  • 1. Introduction565
  • 2. Methodology567
  • 3. Applications to the π–Conjugated Molecules581
  • 4. Concluding Remarks599
  • Chapter 19. Symmetric Group Approach to the Theory of Heisenberg Lattices603
  • 1. Introduction603
  • 2. General Definitions605
  • 3. The Model Hamiltonian611
  • 4. The Heisenberg Hamiltonian617
  • 5. Spectral Density Distributions630
  • 6. Final Remarks632
  • Chapter 20. Valence Bond Theory of Quantum Cell Models635
  • 1. Introduction636
  • 2. The VB Basis642
  • 3. The Eigenvalue Problem649
  • 4. Dynamical Properties of Interacting Models655
  • 5. π-Electronic Structure of Conjugated Molecules659
  • 6. Conjugated Polymers666
  • 7. Neutral-Ionic Transition in Organic Charge - transfer Salts673
  • 8. Kondo Chains and Magnetic Clusters679
  • 9. Ferromagnetism in Organic Systems682
  • 10. Concluding Remarks686
  • Chapter 21. Spin Permutation Technique in the Theory of Strongly Correlated Electron Systems699
  • 1. Introduction699
  • 2. Cyclic Spin Permutation Formalism for Hubbard Model with Infinite Repulsion701
  • 3. Effective Hamiltonians for the Lattices Formed by Weakly Interacted Segments706
  • 4. Emery Model725
  • Chapter 22. Many Body VB Ansätze. From Polymers and Ladder Materials to the Square Lattice729
  • 1. Introduction729
  • 2. Quantum Antiferromagnetic Spin-½ Strips731
  • 3. Model Hamiltonians for Quantum Spin-½ Strips733
  • 4. The Neel-State-Based Cluster-Expanded Ansitze735
  • 5. The Resonating-Valence-Bond Ansätze737
  • 6. The Ground State Energy750
  • 7. Results and Discussion753
  • 8. Conclusions765
  • Chapter 23. Exact Ground State of One- and Two-Dimensional Frustrated Quantum Spin Systems769
  • 1. Introduction769
  • 2. Zigzag Spin Model771
  • 3. Spin Ladder Model781
  • 4. Valence-Bond-State Models789
  • 5. Electronic Models800
  • 6. Conclusion807
  • Index811
Book details
  • Vendor Elsevier S & T
  • SKU 9780444508898
  • ISBN-13 9780080543499
  • Author Cooper, David
  • Category Science
  • Subject Physical & Theoretical

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Description eBook delivery & access Reviews
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.