## Valence Bond TheoryValence 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

1 | |

41 | |

55 | |

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 |

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### Common terms and phrases

anion ansätze approach approximation aromatic atomic orbitals basis set benzene benzenoid bond lengths bonding energy BOVB buckminsterfullerene CASSCF CASVB Chem chemical bonds Chemistry Clar structures cluster coefficients computational configuration corresponding covalent D. J. Klein D.L. Cooper defined delocalisation delocalized described diabatic diagonal eigenvalue electron correlation electronic structure excited experimental ferromagnetic fullerenes geometry Gerratt ground ground-state Hartree-Fock Hiberty Hubbard model Hückel hydrocarbons hydrogen initio integrals interaction ionic structures k-Clar kcal/mol Kekulé Kekulé structures Kekulé valence structures lattice Lett Lewis structures matrix elements molecular molecule nonorthogonal obtained operator optimization orthogonal overlap pair parameters permutations Phys polymers Quantum Chem Raimondi reaction resonance energy rings SCF-MI singlet Slater determinants solution space spin-coupled spin-pairing subspace superposition symmetry T-electrons Table theoretical triplet Valence Bond Theory values VB calculations VB model VB structures VB theory wave function wavefunction