Journal of the Chemical Society Chemical Communications · 1983 · 124 citations · 0 references
Natural SciencesChemistryPhysicsComputational ChemistryMolecular PhysicsQuantum ChemistryAb Initio MethodsCluster ChemistryElectron ConfigurationsElectronic StructureMolecular Orbital TheoryMolecular StructureCanonical Molecular OrbitalsCluster GeometryComputational Geometry Of MoleculesCoordination PolyhedraElectronic Structure AnalysisMolecular Orbital Analysis
A general procedure for evaluating the number of cluster valence molecular orbitals in molecules with condensed polyhedral geometries has been derived from molecular orbital calculations and shown to be widely applicable.