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Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3− (X=Cl−, Br−)

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Summary

The luminescence of [CrX6]3− X=Br−, Cl− has been studied through density functional theory (DFT) using both deMon and ADF codes. Multiplet energies4A2,2E,4T2, and4T1 have been expressed as energies of non-redundant single determinants and calculated as in Ref. [1]. The influence of the metal ligand distance on the multiplet energies has been investigated. Of particular interest to this work is the Jahn-Teller effect distortion. We found that the system moves to a more stable geometry when the axial bond length is compressed and the equatorial one elongated in agreement with the experimental value.

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Authors and Affiliations

  1. Institut de Chimie Inorganique et Analytique, Université de Fribourg, CH-1700, Fribourg, Suisse

    Khalid Bellafrouh & Claude Daul

  2. Institut für Anorganische, Analytische Chemie, Universität Bern, Freiestrasse 3, CH-3000, Bern 9, Switzerland

    Hans U. Güdel

  3. Department de Chimie Physique, Université de Genève, CH-1211, Genève 4, Suisse

    François Gilardoni & Jacques Weber

Authors
  1. Khalid Bellafrouh
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  2. Claude Daul
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  3. Hans U. Güdel
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  4. François Gilardoni
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  5. Jacques Weber
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Bellafrouh, K., Daul, C., Güdel, H.U. et al. Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3− (X=Cl−, Br−). Theoret. Chim. Acta 91, 215–224 (1995). https://doi.org/10.1007/BF01114988

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  • DOI: https://doi.org/10.1007/BF01114988

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