ISSN:
0040-5744
Keywords:
Key words: 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 energies 4A2, 2E, 4T2, and 4T1 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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