ΔSCF calculations of free atom-ion shifts

Abstract

Nonrelativistic, numerical Hartree-Fock calculations have been performed for most of the common ions in the periodic table (excluding the actinides and lanthanides) with a view to obtaining atom-ion core-level shifts for use in analyzing photoelectron spectroscopic data. Ionization potentials (from ΔSCF calculations), core-level shifts and relaxation energies we tabulated for the cations of the metallic and semi-metallic elements, and for the anions of the halogens and chalcogens. © 1980.