Journal of Computational Chemistry · 1985 · 23 citations · 10 references
Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsChemical BondingElectronic StructureMolecular BondingMolecular Orbital TheoryMolecular Quantum MechanicsAnisotropyBonded InteractionsDensity Functional Theory Of BondingValence Bond Description Of ReactivityValence Electron StructureValence Electronic StructureValence Theory
Abstract General definitions of valence, degree of bonding between pairs of atoms, and atomic anisotropy and reactivity are given. They can be applied to closed‐ or open‐shell molecular wave functions (in the semiempirical, quasi or full ab initio SCF levels), as well as to GVB ones. The properties and usefulness of the definitions are discussed as well as their relation to former empirical notions. Examples of their application are also reported.
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Charge, bond order and valence in the AB initio SCF theory
I. Mayer · Chemical Physics Letters · 1983 · 2.2K citations
Natural Sciences, Chemistry, Physics +14