CORE POTENTIALS FOR QUASI-ONE-ELECTRON SYSTEMS

We have developed a method to calculate core potentials for quasi-one-electron systems and the corresponding single electron orbitals. It is shown that the approximate inclusion of exchange effects between the valence electrons and the core removes the unphysical structure in the potential function that is characteristic for potentials calculated by only including the effect of core polarization due to the valence electrons. Excellent agreement with experimental ionization potentials is achieved, and example results for various systems such as Na, Cs, Ba+, In and Tl are presented.