Authors: Zlatar, Matija; Gruden-Pavlović, Maja; Schläpfer, Carl-Wilhelm; Daul, Claude

Source: CHIMIA International Journal for Chemistry, Volume 64, Number 3, March 2010 , pp. 161-164(4)

Publisher: Swiss Chemical Society

Abstract:

The Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT method performed to calculate the JT parameters for JT active molecules is described. Within the harmonic approximation the JT distortion can be analyzed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows the intrinsic distortion path (IDP) to be calculated, exactly from the high symmetry point to the low symmetry configuration. Results obtained by the approach described here give direct insight into the coupling of electronic structure and nuclear movements.

Keywords: DENSITY FUNCTIONAL THEORY; INTRINSIC DISTORTION PATH; JAHN-TELLER EFFECT

Document Type: Research article

DOI: http://dx.doi.org/10.2533/chimia.2010.161

Affiliations: 1: Department of Chemistry, University of Fribourg, 9Ch. du Musee, CH-1700 Fribourg

Publication date: 2010-03-01

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• International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions
  
  CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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