Ab initio Spin-Orbit Configuration Interaction (SOCI) calculations for the trivalent lanthanide group ions are presented for the special purpose to investigate the relativistic SO effects on their multiplet terms. The effective nuclear charges (Zeff's) for one-body spin-orbit Hamiltonian are calculated by an atomic Dirac-Slater Xa equation and applied to the lanthanide ions. The relativistic effects of core electrons can easily be included in the reduction of Zeff and the multiplet levels shift up to 200 cm-1 by the reduction. The multiplet energies obtained by the present method are in good agreement with experimental values.
ASJC Scopus subject areas
- Physics and Astronomy(all)