This is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory. The book presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code.

InhaltsangabePreface 1. Molecular modeling: Problem formulation and wrapping contexts 1.1 Motivation and General Setting 1.2 Molecular Potential Energy: Quantum Mechanical Problem 1.3 Basics of the Quantum Mechanical Technique 1.4 Alternative Representations of Quantum Mechanics 1.5 Basics of Quantum Chemistry 1.6 Alternative Tools for Representing Electronic Structure 1.7 General Scheme for Separating Electronic Variables 2. Models of molecular structure: Hybrid perspective 2.1 Ab Initio Methods 2.2 Pseudopotential Methods and Valence Approximation 2.3 HartreeFockRoothaan Based Semiempirical Methods 2.4 NonHartreeFock Semiempirical Quantum Chemistry 2.5 Classical Models of Molecular Structure: Molecular Mechanics 2.6 Hybrid Mehtods of Modeling Complex Molecualr Systems 3. Deductive molecular mechanics: Bridging quantum and classical models of molecular structure 3.1 Motivation. Molecular Mechanics and Additive Schemes. Stereochemistry and VSEPR Theory 3.2 Characteristic Features of Molecular Electronic Structure in SLG Approximation 3.3 Deductive Molecular Mechanics: Family of Approximations 3.4 What is DMM? 3.5 TATODMM and Intersubsystem Frontier 3.6 Conclusion 4. Synthesis: Hybrid molecular models for coordination compounds 4.1 Characteristic Features of the Electronic Strucutre of Coordination Compounds 4.2 Hybrid and Classical Models of Coordination Compounds of Nontransition Metals 4.3 Qualitative Picture of Bonding in Metal Complexes 4.4 Hybrid Model for Coordination Compounds 4.5 Mechanistic Model for Stereochemistry of Complexes of Nontransition Elements 4.6 Incorporating d-Metals into Molecular Mechanics. Models of Spin-Active Compounds Conclusion. Remaining problems