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Treatment of the multimode Jahn–Teller problem in small aromatic radicals

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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
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/302001
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