Ab initio relativistic effective potentials with spin-orbit operators. I. Li through Ar

Abstract

A refined version of the ‘‘shape consistent’’ effective potential procedure of Christiansen, Lee, and Pitzer was used to compute averaged relativistic effective potentials (AREP) and spin‐orbit operators for the atoms Li through Ar. These are tabulated in analytic form. Small optimized Gaussian basis sets with expansion coefficients for the lowest energy state for each atom are given and the reliability of the potentials relative to all electric calculations is discussed. Finally a procedure for computing molecular moments and Breit corrections is suggested.