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

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2013
Authors
Ramanantoanina, Harry
Zlatar, Matija
Garcia-Fernandez, Pablo
Daul, Claude
Gruden-Pavlović, Maja
Article (Published version)
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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 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.
Source:
Physical Chemistry Chemical Physics, 2013, 15, 4, 1252-1259
Publisher:
  • Royal Soc Chemistry, Cambridge
Projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
  • Serbian-Spanish bilateral project [451-03-02635/2011-14/5, PRI-AIBSE-2011-1230]
  • Swiss National Science Foundation
  • Spanish Ministerio de Industria e Innovacion [FIS2009-07083]
Note:
  • Peer-reviewed manuscript: http://cer.ihtm.bg.ac.rs/handle/123456789/2635

DOI: 10.1039/c2cp43591h

ISSN: 1463-9076

PubMed: 23229375

WoS: 000312462400024

Scopus: 2-s2.0-84871760540
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1307
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