Treatment of the multimode Jahn–Teller problem in small aromatic radicals
- Gruden-Pavlović, Maja Faculty of Chemistry, University of Belgrade, Belgrade, Serbia
- García-Fernández, Pablo Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Santander, Spain
- Andjelkovic, Ljubica Center for Chemistry, IHTM, University of Belgrade, Serbia
- Daul, Claude Department of Chemistry, University of Fribourg, Switzerland
- Zlatar, Matija Center for Chemistry, IHTM, University of Belgrade, Serbia
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29.08.2011
Published in:
- The Journal of Physical Chemistry A. - 2012, vol. 115, no. 39, p. 10801–10813
English
The family of the Jahn–Teller (JT) active hydrocarbon rings, CnHn (n = 5–7), was analyzed by the means of multideterminantal density functional theory (DFT) approach. The multimode problem was addressed using the intrinsic distortion path (IDP) method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation. Partitioning of the stabilization energy into the various physically meaningful terms arising from Kohn–Sham DFT has been performed to get further chemical insight into the coupling of the nuclear movements and the electron distribution.
- 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 27950
- DOI 10.1021/jp206083j
- Persistent URL
- https://folia.unifr.ch/unifr/documents/302001
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