Spin-orbit interaction in heavy group 13 atoms and TlAr

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 appli...

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Published inChemical physics Vol. 217; no. 1; pp. 19 - 27
Main Authors Leininger, Thierry, Berning, Andreas, Nicklass, Andreas, Stoll, Hermann, Werner, Hans-Joachim, Flad, Heinz-Jürgen
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.04.1997
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Summary: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.
ISSN:0301-0104
DOI:10.1016/S0301-0104(97)00043-8