Relativistic Hartree-Fock calculations of some properties of rare earth atoms and ions

Abstract

Relativistic Hartree-Fock results for one-electron energy eigenvalues and (rn), Slater integrals, ionization energies and hyperfine interaction integrals in a number of rate earth atoms and ions are presented. The magnitude of relativistic and exchange contributions in each case is discussed by comparison with relativistic Hartree-Fock-Slater, relativistic Hartee and non-relativistic Hartree-Fock calculations. Inclusion of relativity and a full treatment of exchange are shown to be essential if detailed agreement with experiment is required. However, because the atomic ground states are usually near the LS coupling limit, the authors calculations for single jj coupling configurations are not adequate for quantitatively treating properties which involve the 4f electrons directly.