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

 Autoría: Ramanantoanina H., Zlatar M., García-Fernández P., Daul C., Gruden-Pavlovic M.,

 Fuente: Physical Chemistry Chemical Physics, 2013, 15(4), 1252-1259

 Editorial: Royal Society of Chemistry

 Fecha de publicación: 01/01/2013

 Nº de páginas: 8

 Tipo de publicación: Artículo de Revista

 DOI: 10.1039/c2cp43591h

 ISSN: 1463-9076,1463-9084

 Proyecto español: FIS2009-07083

 Url de la publicación: https://doi.org/10.1039/c2cp43591h