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

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 circle times (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.This is the peer-reviewed version of the following article:(1) Ramanantoanina, H.; Zlatar, M.; Garcia-Fernandez, P.; Daul, C.; Gruden-Pavlović, M. General Treatment of the Multimode Jahn-Teller Effect: Study of Fullerene Cations. Physical Chemistry Chemical Physics 2013, 15 (4), 1252–1259. [https://doi.org/10.1039/c2cp43591h