Refinement of the SAVE–SCF–MO–CNDO theory. Part I. Bonding parameters

Abstract

Bonding parameters based on the dissociation energies of the first-row homonuclear diatomic molecules are shown to give more accurate bonding energies for a large range of polyatomic molecules than the bonding parameters based on the dissociation energy of H₂, within the Semi-empirical All Valence Electrons (SAVE) SCF–MO–CNDO Theory. The change in bonding parameters makes little difference in the prediction of other physical properties.