The use of the hartree-fock-slater eigenvalues to estimate excitation and ionization energies in sulfur-nitrogen compounds

Abstract

Total statistical energy differences for electronic excitation energies and ionization potentials are expanded in a McLaurin series leading to one-electron energy terms plus correction terms. The different nature of the correction to the one-electron values for the above properties in the Hartree–Fock–Slater scheme as compared to the Hartree–Fock method is commented on. Examples are provided comparing excitation energies and ionization potentials from experiment, transition state method, total statistical energy differences, and one-electron estimates for several sulfur nitrides.