Ionization energies and optical spectra of 5d-metal hexafluorides as calculated in the Dirac-Slater model |
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Authors: | D E Ellis A Rosén |
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Institution: | 1. Northwestern University, Evanston, Illinois, USA 2. Department of Physics, Chalmers University of Technology, G?teborg, Sweden
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Abstract: | A relativistic self-consistent Dirac-Slater model has been used in a study of the electronic structure of 5d-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 oft 2g ande g levels, as well as spinorbit splitting of thet 2g 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. |
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