dc.creator | Ramanantoanina, Harry | |
dc.creator | Zlatar, Matija | |
dc.creator | Garcia-Fernandez, Pablo | |
dc.creator | Daul, Claude | |
dc.creator | Gruden-Pavlović, Maja | |
dc.date.accessioned | 2019-01-30T17:36:55Z | |
dc.date.available | 2019-01-30T17:36:55Z | |
dc.date.issued | 2013 | |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/1307 | |
dc.description.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. | en |
dc.publisher | Royal Soc Chemistry, Cambridge | |
dc.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS// | |
dc.relation | Serbian-Spanish bilateral project [451-03-02635/2011-14/5, PRI-AIBSE-2011-1230] | |
dc.relation | Swiss National Science Foundation | |
dc.relation | Spanish Ministerio de Industria e Innovacion [FIS2009-07083] | |
dc.rights | restrictedAccess | |
dc.source | Physical Chemistry Chemical Physics | |
dc.title | General treatment of the multimode Jahn-Teller effect: study of fullerene cations | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Даул, Цлауде; Раманантоанина, Харрy; Гарциа-Фернандез, Пабло; Груден-Павловић, Маја; Златар, Матија; | |
dc.citation.volume | 15 | |
dc.citation.issue | 4 | |
dc.citation.spage | 1252 | |
dc.citation.epage | 1259 | |
dc.citation.other | 15(4): 1252-1259 | |
dc.citation.rank | M21 | |
dc.description.other | Peer-reviewed manuscript: [http://cer.ihtm.bg.ac.rs/handle/123456789/2635] | |
dc.identifier.pmid | 23229375 | |
dc.identifier.doi | 10.1039/c2cp43591h | |
dc.identifier.scopus | 2-s2.0-84871760540 | |
dc.identifier.wos | 000312462400024 | |
dc.type.version | publishedVersion | |