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 language||English (US)|
|Journal||Journal de physique. Colloque|
|Volume||40 Colloq C-4|
|State||Published - Jan 1 1978|
|Event||Int Conf on the Electron Struct of the Actinides, 3rd - Grenoble, Fr|
Duration: Aug 30 1978 → Sep 1 1978
ASJC Scopus subject areas