Intrinsic distortion path in the analysis of the Jahn–Teller effect
- Zlatar, Matija Department of Chemistry, University of Fribourg, Switzerland - Center for Chemistry, IHTM, University of Belgrade, Serbia
- Gruden-Pavlović, Maja Department of Chemistry, University of Fribourg, Switzerland - Faculty of Chemistry, University of Belgrade, Serbia
- Schläpfer, Carl-Wilhelm Department of Chemistry, University of Fribourg, Switzerland
- Daul, Claude Department of Chemistry, University of Fribourg, Switzerland
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24.04.2010
Published in:
- Journal of Molecular Structure: THEOCHEM. - 2010, vol. 954, p. 86-93
English
The multideterminental-DFT approach was performed in order to calculate the Jahn–Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from the high symmetry point to the low symmetry configuration. Results obtained by both methods are consistent and give direct insight into the coupling of electronic structure and nuclear movements. As examples, the results for Cu₃ cluster, cobaltocene and manganocene are reported.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 18248
- DOI 10.1016/j.theochem.2010.04.020
- Persistent URL
- https://folia.unifr.ch/unifr/documents/301533
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