RELATIVISTIC MOLECULAR CALCULATIONS OF SUPERHEAVY MOLECULES.

A. Rosen*, B. Fricke, T. Morovic, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalConference article

Abstract

Relativistic molecular calculations within the Dirac-Slater scheme were used in a study of the electronic structure of 6d-metal superheavy hexafluorides. The theoretical results are compared with calculations and measurements of the homolog 4d- and 5d-metal hexafluorides. Large spin-orbit splitting dominates the electronic structure and even has the same order of magnitude as the crystal-field splitting for the valence electrons for the superheavy molecules. Ionization energies have been calculated using a transition state procedure.

Original languageEnglish (US)
JournalJournal de physique. Colloque
Volume40 Colloq C-4
Issue number4
StatePublished - Jan 1 1978
EventInt Conf on the Electron Struct of the Actinides, 3rd - Grenoble, Fr
Duration: Aug 30 1978Sep 1 1978

ASJC Scopus subject areas

  • Engineering(all)

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