title: General treatment of the multimode Jahn-Teller effect: study of fullerene cations.
abstract: A general model for the analysis of the Adiabatic Potential Energy Surfaces (APES) of the molecules that are subject to the multimode Jahn-Teller effect is presented. The method utilizes the information obtained by DFT calculations on a distorted stationary point on the APES. The essence of the model is to express the distortion along a model minimal energy path called Intrinsic Distortion Path (IDP), projecting the geometry of the system on the normal modes of the either high-symmetry (HS) or low symmetry (LS) nuclear configuration. This allows us to determine the significance of all of the involved normal modes along a relevant particular path of distortion, and the direct calculation of the vibronic coupling constants. The IDP analysis is illustrated by the discussion of the multimode H ⊗ (g + 2h) JT effect in fullerene cations (C(60)(+)) giving a deep insight into the origin and the mechanism of vibronic coupling in fullerene based molecules.
authors.affiliation: Department of Chemistry, University of Fribourg, Switzerland.
authors.forename: Harry
authors.initials: H
authors.lastname: Ramanantoanina
authors.forename: Matija
authors.initials: M
authors.lastname: Zlatar
authors.forename: Pablo
authors.initials: P
authors.lastname: García-Fernández
authors.forename: Claude
authors.initials: C
authors.lastname: Daul
authors.forename: Maja
authors.initials: M
authors.lastname: Gruden-Pavlović