title: Treatment of the multimode Jahn-Teller problem in small aromatic radicals.
abstract: The family of the Jahn-Teller (JT) active hydrocarbon rings, C(n)H(n) (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.
authors.affiliation: Faculty of Chemistry, University of Belgrade, Belgrade, Serbia.
authors.forename: Maja
authors.initials: M
authors.lastname: Gruden-Pavlović
authors.forename: Pablo
authors.initials: P
authors.lastname: García-Fernández
authors.forename: Ljubica
authors.initials: L
authors.lastname: Andjelković
authors.forename: Claude
authors.initials: C
authors.lastname: Daul
authors.forename: Matija
authors.initials: M
authors.lastname: Zlatar