Semi-Empirical SCF Molecular Orbital Treatment for Valence Electron Systems. II. Small Ionic Intermediates

Familiar small ionic intermediates are treated by the semi-empirical SCF method previously proposed for all valence electron systems by the present authors. The calculated orbital energies are compared with the results of other full SCF calculations and the experiments. The agreements between them are satisfactory. Utilizing the calculated orbital charge distributions and the atomic dipole values, the reactivities and the most reactive centers of these ions are discussed. The calculated results on the proton affinities and the excitation energies of various compounds are also presented.