Ionization energies and optical spectra of 5 d-metal hexafluorides as calculated in the Dirac-Slater model

Donald E Ellis*, A. Rosén

*Corresponding author for this work

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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 languageEnglish (US)
Pages (from-to)3-10
Number of pages8
JournalZeitschrift für Physik A Atoms and Nuclei
Volume283
Issue number1
DOIs
Publication statusPublished - Mar 1 1977

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ASJC Scopus subject areas

  • Nuclear and High Energy Physics

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