Canadian Journal of Chemistry · 1974 · 15 citations · 0 references
Natural SciencesChemistryComputational ChemistryPhysical ChemistryTheoretical ChemistryAb Initio MethodsChemical PotentialChemical ThermodynamicsGeneral ChemistryMolecular ModelingMolecular SimulationCharge Distribution AnalysisCharge Distribution ModelingCharge State DistributionsChargesChemical Interaction Effects
STO-3G calculations are presented for methane, ethane, propane, isobutane, neopentane, ethylene, and benzene. Optimized geometries were used; all K and L shell exponents were optimized for each molecule until stable charge distributions were obtained. The marked influence of full optimization on calculated charges is discussed in comparison both with selected GTO results and with "chemical expectancy."