Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals
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2011
Authors
Gruden-Pavlović, Maja
Garcia-Fernandez, Pablo

Anđelković, Ljubica

Daul, Claude
Zlatar, Matija

Article (Published version)

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Show full item recordAbstract
The family of the Jahn-Teller (JT) active hydrocarbon rings, CH (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.
Source:
Journal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th, 2011, 115, 39, 10801-10813Publisher:
- Amer Chemical Soc, Washington
Projects:
- Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
- Swiss National Science Foundation
DOI: 10.1021/jp206083j
ISSN: 1089-5639
PubMed: 21875069