ISSN:
1432-2234
Keywords:
Density functional theory
;
Excited states
;
Jahn-Teller effect
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01114988
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