On pseudopotential and effective-potential SCF theory and its application to compounds of heavy elements

Abstract

A formulation of pseudopotential and effective‐potential theory is developed within the framework of the Hartree–Fock formalism. It is shown that one‐electron pseudopotentials may be used for many‐valence‐electron atoms and molecules. An SCF computational procedure (the NOCOR method) is described that requires a minimal amount of parameterization. Sample calculations are performed on the four halogen atoms and ten dihalogen molecules. These results indicate that the ’’frozen‐core’’ approximation is quite accurate at least through the fourth row of the Periodic Table.