Journal article

Density functional theory for the study of the multimode Jahn-Teller effect

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    2010
Published in:
  • Chimia. - 2010, vol. 64, no. 3, p. 161-164
English 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.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Physics
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/301595
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