Spin-orbit interaction in heavy group 13 atoms and TlAr Original Research Article

The scalar-relativistic energy-consistent 3-valence-electron (3-ve) pseudopotentials of the Stuttgart group for the heavy group 13 atoms GaTl have been supplemented by small-core (13-ve and 21-ve) ones as well as by spin-orbit potentials adjusted to Dirac-Fock data. These potentials have been applied, in correlated valence ab initio calculations, to atomic spin-orbit splittings as well as to ground- and excited-state potential curves of the TlAr complex.