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Density Functional Theory for the study of the multimode Jahn- Teller effect

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Matija Zlatar, Maja Gruden-Pavlovic, Carl-Wilhelm Schläpfer, Claude Daul,
Project Computational Chemistry: Methods and Applications to Systems containing d- and f-elements
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Original article (peer-reviewed)

Journal Chimia
Volume (Issue) Chimia 64(3): 161-164, 2010
Page(s) 161 - 164
Title of proceedings Chimia


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 the 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 calculating the Intrinsic Distortion Path (IDP), 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.