Pseudopotential calculations for alkaline-earth atoms

Abstract

Semi-empirical pseudopotentials including core-valence correlation have been adjusted to properties of the single-valence-electron ions X+ (X=Be to Ba). The pseudopotentials are tested in valence CI calculations for the ionisation potentials (IP) and dipole polarisabilities ( alpha ) of the neutral atoms. Agreement with experiment to about 0.02 eV is achieved for the IP; the computed alpha are probably more accurate than present experimental data.