General treatment of the multimode Jahn–Teller effect: study of fullerene cations

Ramanantoanina, Harry; Zlatar, Matija; García-Fernández, Pablo; Daul, Claude; Gruden-Pavlović, Maja

doi:10.1039/C2CP43591H

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Journal article

General treatment of the multimode Jahn–Teller effect: study of fullerene cations

Ramanantoanina, Harry Department of Chemistry, University of Fribourg, Switzerland
Zlatar, Matija Center for Chemistry IChTM, University of Belgrade, Serbia
García-Fernández, Pablo Ciencias de la Tierra y Física de la Materia Condensada, Universidad de Cantabria, Santander, Spain
Daul, Claude Department of Chemistry, University of Fribourg, Switzerland
Gruden-Pavlović, Maja Department of Chemistry, University of Fribourg, Switzerland - Faculty of Chemistry, University of Belgrade, Serbia

22.11.2012

Published in:

Physical Chemistry Chemical Physics. - 2013, vol. 15, no. 4, p. 1252-1259

English 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 (C₆₀⁺) giving a deep insight into the origin and the mechanism of vibronic coupling in fullerene based molecules.

Faculty

Faculté des sciences et de médecine

Department

Département de Chimie

Language