Effects of relativity and of the lanthanide contraction on the atoms from hafnium to bismuth

Abstract

In order to help elucidate the effect of the 4f shell of electrons, Hartree-Fock (HF) calculations were made for the pseudo-atoms corresponding to Hf, Re, Au, Hg, Tl, Pb, and Bi without 4f electrons and with atomic numbers reduced by 14. The orbital energies for these pseudo-atoms are compared with those from HF and relativistic (DHF) calculations for the same atoms. It is found that the relativistic effect and that of the 4f shell are of comparable magnitude and both are larger for 6s than for 5d or 6p electrons. © 1976.