Abstract
A relativistic self-consistent Dirac-Slater model has been used in a study of the electronic structure of 5 d-metal hexafluorides. Experimental absorption spectra have been compared with calculated energies obtained as one-electron energy differences. The calculated "crystal field" splitting between the relativistic analog of t2 g and eg levels, as well as spinorbit splitting of the t2 g level, has been found to be in good agreement with experimental data. Ionization energies which agree well with available spectra have been calculated using a transition state procedure. From a Mulliken population analysis of the molecular levels and ground state charge densities the validity of the classical crystal-field model is discussed.
Original language | English (US) |
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Pages (from-to) | 3-10 |
Number of pages | 8 |
Journal | Zeitschrift für Physik A Atoms and Nuclei |
Volume | 283 |
Issue number | 1 |
DOIs | |
State | Published - Mar 1 1977 |
ASJC Scopus subject areas
- Nuclear and High Energy Physics