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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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, 1252-1259Publisher:
- 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