Show simple item record

dc.creatorRamanantoanina, Harry
dc.creatorZlatar, Matija
dc.creatorGarcia-Fernandez, Pablo
dc.creatorDaul, Claude
dc.creatorGruden-Pavlović, Maja
dc.date.accessioned2018-11-22T00:25:07Z
dc.date.available2018-11-22T00:25:07Z
dc.date.issued2013
dc.identifier.issn1463-9076
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/1562
dc.description.abstractA 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.publisherRoyal Soc Chemistry, Cambridge
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationSerbian-Spanish bilateral project [451-03-02635/2011-14/5, PRI-AIBSE-2011-1230]
dc.relationSwiss National Science Foundation
dc.relationSpanish Ministerio de Industria e Innovacion [FIS2009-07083]
dc.rightsrestrictedAccess
dc.sourcePhysical Chemistry Chemical Physics
dc.titleGeneral treatment of the multimode Jahn-Teller effect: study of fullerene cationsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractГарциа-Фернандез, Пабло; Раманантоанина, Харрy; Даул, Цлауде; Груден-Павловић, Маја; Златар, Матија;
dc.citation.volume15
dc.citation.issue4
dc.citation.spage1252
dc.citation.epage1259
dc.identifier.wos000312462400024
dc.identifier.doi10.1039/c2cp43591h
dc.citation.other15(4): 1252-1259
dc.citation.rankM21
dc.identifier.pmid23229375
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-84871760540
dc.identifier.rcubKon_2393


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record