Electronic States of Molecules and Atom Clusters

Electronic States of Molecules and Atom Clusters

Foundations and Prospects of Semiempirical Methods

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1. Models and concepts in molecular theory.- 1.1 Scope of the quantum theory of molecules.- 1.2 Born Oppenheimer states.- 1.3 Computational and interpretational problems.- 1.4 R¿le and limitations of simplified models.- 1.5 Simplified models and model Hamiltonians.- 1.6 Atoms in molecules and electronegativities.- 1.6.1 Electronegativity in the VB method.- 1.6.2 Valence state concept.- 1.6.3 Hybridization and electronegativities.- 1.7 A conclusion: Models and the Plague of Non-observables.- 2. Mathematical foundations.- 2.1 Mathematical construction of many-electron models from an orbital bas...