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

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2013
accepted version of manuscript (523.1Kb)
Аутори
Ramanantoanina, Harry
Zlatar, Matija
Garcia-Fernandez, Pablo
Daul, Claude
Gruden-Pavlović, Maja
Чланак у часопису (Рецензирана верзија)
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Апстракт
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.
Извор:
Physical Chemistry Chemical Physics, 2013, 15, 4, 1252-1259
Издавач:
  • Royal Soc Chemistry, Cambridge
Пројекти:
  • Рационални дизајн и синтеза биолошки активних и координационих једињења и функционалних материјала, релевантних у (био)нанотехнологији (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]

DOI: 10.1039/c2cp43591h

ISSN: 1463-9076

PubMed: 23229375

WoS: 000312462400024

Scopus: 2-s2.0-84871760540
[ Google Scholar ]
21
21
URI
http://cer.ihtm.bg.ac.rs/handle/123456789/2635
Колекције
  • Radovi istraživača / Researchers' publications
Институција
IHTM
TY  - JOUR
AU  - Ramanantoanina, Harry
AU  - Zlatar, Matija
AU  - Garcia-Fernandez, Pablo
AU  - Daul, Claude
AU  - Gruden-Pavlović, Maja
PY  - 2013
UR  - http://cer.ihtm.bg.ac.rs/handle/123456789/2635
AB  - 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.
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - General treatment of the multimode Jahn-Teller effect: study of fullerene cations
VL  - 15
IS  - 4
SP  - 1252
EP  - 1259
DO  - 10.1039/c2cp43591h
ER  - 
@article{
author = "Ramanantoanina, Harry and Zlatar, Matija and Garcia-Fernandez, Pablo and Daul, Claude and Gruden-Pavlović, Maja",
year = "2013",
url = "http://cer.ihtm.bg.ac.rs/handle/123456789/2635",
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.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "General treatment of the multimode Jahn-Teller effect: study of fullerene cations",
volume = "15",
number = "4",
pages = "1252-1259",
doi = "10.1039/c2cp43591h"
}
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
Ramanantoanina, H., Zlatar, M., Garcia-Fernandez, P., Daul, C.,& Gruden-Pavlović, M. (2013). General treatment of the multimode Jahn-Teller effect: study of fullerene cations.
Physical Chemistry Chemical PhysicsRoyal Soc Chemistry, Cambridge., 15(4), 1252-1259.
https://doi.org/10.1039/c2cp43591h
Ramanantoanina Harry, Zlatar Matija, Garcia-Fernandez Pablo, Daul Claude, Gruden-Pavlović Maja, "General treatment of the multimode Jahn-Teller effect: study of fullerene cations" 15, no. 4 (2013):1252-1259,
https://doi.org/10.1039/c2cp43591h .

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