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Title

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

Authors
Bellafrouh, Khalid
Güdel, Hans-Ulrich
Gilardoni, François
Published in Theoretica Chimica Acta. 1995, vol. 91, no. 1, p. 215
Abstract 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.
Keywords Density functional theoryExcited statesJahn-Teller effect
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Research group Groupe Weber
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BELLAFROUH, Khalid et al. Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]3- (X=Cl,Br). In: Theoretica Chimica Acta, 1995, vol. 91, n° 1, p. 215. https://archive-ouverte.unige.ch/unige:2863

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Deposited on : 2009-09-21

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