en
Scientific article
English

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

Published inTheoretica chimica acta, vol. 91, no. 1, 215
Publication date1995
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 theory
  • Excited states
  • Jahn-Teller effect
Research group
Citation (ISO format)
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. doi: 10.1007/BF01114988
Identifiers
ISSN of the journal0040-5744
573views
0downloads

Technical informations

Creation09/21/2009 4:04:08 PM
First validation09/21/2009 4:04:08 PM
Update time03/14/2023 3:12:15 PM
Status update03/14/2023 3:12:15 PM
Last indexation01/15/2024 6:49:53 PM
All rights reserved by Archive ouverte UNIGE and the University of GenevaunigeBlack