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dc.creatorRamanantoanina, Harry
dc.creatorGruden-Pavlović, Maja
dc.creatorZlatar, Matija
dc.creatorDaul, Claude
dc.date.accessioned2019-01-30T17:36:15Z
dc.date.available2019-01-30T17:36:15Z
dc.date.issued2013
dc.identifier.issn0020-7608
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/1276
dc.description.abstractThe fullerene anion, C60, within the Ih point group, is a spherical molecule subject to the T circle times h JahnTeller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and D2h. The last one completely removes the electronic degeneracy, whereas D5d and D3d structures are subject to further JT distortion, leading to C2h minimum energy structure. The multideterminantal density functional theory approach was applied to calculate the JT parameters for all seven different structures of lower symmetry. The multimode problem in this system was addressed using the intrinsic distortion path method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the particular low symmetry minimum energy conformation. Results obtained by both methods are consistent and give direct insight into the coupling of electronic distribution and nuclear movements in C60.en
dc.publisherWiley-Blackwell, Hoboken
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.rightsrestrictedAccess
dc.sourceInternational Journal of Quantum Chemistry
dc.subjectmultideterminantal DFTen
dc.subjectJahnTeller effecten
dc.subjectfullerene anionen
dc.subjectmultimode problemen
dc.subjectintrinsic distortion pathen
dc.titleDensity functional theory study of the multimode Jahn-Teller problem in the fullerene anionen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractГруден-Павловић, Маја; Златар, Матија; Даул, Цлауде; Раманантоанина, Харрy;
dc.citation.volume113
dc.citation.issue6
dc.citation.spage802
dc.citation.epage807
dc.citation.other113(6): 802-807
dc.citation.rankM21
dc.identifier.doi10.1002/qua.24080
dc.identifier.rcubConv_2924
dc.identifier.scopus2-s2.0-84873722314
dc.identifier.wos000314928300009
dc.type.versionpublishedVersion


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