A new method to describe the multimode Jahn-Teller effect using density functional theory
- Zlatar, Matija Department of Chemistry, University of Fribourg, Switzerland - Center for Chemistry, IHTM, 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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08.12.2009
Published in:
- Springer Series in Chemical Physics. - 2010, vol. 97, p. 131-165
English
A new method for the analysis of the adiabatic potential energy surfaces of Jahn–Teller (JT) activemolecules is presented. It is based on the analogy between the JT distortion and reaction coordinates. Within the harmonic approximation the JT distortion can be analysed as the linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation. Contribution of the normal modes to the distortion, their energy contribution to the JT stabilisation energy, the forces at high symmetry cusp and detailed distortion path can be estimated quantitatively. This approach gives direct insight into the coupling of electronic structure and nuclear displacements. Further more, it is reviewed how multideterminental DFT can be applied for the calculation of the JT parameters. As examples the results for VCl4, cyclopentadienyl radical and cobaltocene are given.
- 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 18249
- DOI 10.1007/978-3-642-03432-9_6
- Persistent URL
- https://folia.unifr.ch/unifr/documents/301535
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