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dc.creatorAnđelković, Ljubica
dc.creatorGruden-Pavlović, Maja
dc.creatorZlatar, Matija
dc.date.accessioned2018-11-22T00:32:43Z
dc.date.available2018-11-22T00:32:43Z
dc.date.issued2015
dc.identifier.issn0301-0104
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/1972
dc.description.abstractAnalysis of the multimode Jahn-Teller (JT) distortion in anions and cations of corannulene and coronene is presented, combining multideterminantal-DFT (MD-DFT) and Intrinsic Distortion Path (IDP) methods. The JT distortion is derived from the sum of contributions of all possible JT active normal modes. The C-C stretching modes play the most important role in the stabilization of the systems, in all investigated species, pushing the nuclei toward the minima on the potential energy surface. The further inspection of the IDP revealed that the relaxation of the geometry arrives in the final part of the path and is encountered by the softest vibrational modes. The same trend was observed in cyclopentadienyl radical, benzene anion, benzene cation and fullerene ions. This gives microscopic origin into the mechanism of the distortion and provides general behavior of the JT effect in these similar molecules. Moreover, MD-DFT and IDP, as fast and fully non-empirical approaches, can be considered as a reliable tool for better understanding of the JT effect. (C) 2015 Elsevier B.V. All rights reserved.en
dc.publisherElsevier Science Bv, Amsterdam
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.rightsrestrictedAccess
dc.sourceChemical Physics
dc.subjectMultimode problemen
dc.subjectJahn-Teller distortionen
dc.subjectCorannulene ionsen
dc.subjectCoronene ionsen
dc.subjectIntrinsic Distortion Pathen
dc.titleDensity functional theory study of the multimode Jahn-Teller problem in the open-shell corannulenes and coronenesen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЗлатар, Матија; Груден-Павловић, Маја; Aндјелковиц, Љубица;
dc.citation.volume460
dc.citation.spage64
dc.citation.epage74
dc.identifier.wos000361896800009
dc.identifier.doi10.1016/j.chemphys.2015.05.007
dc.citation.other460: 64-74
dc.citation.rankM23
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-84942506225
dc.identifier.rcubKon_2927


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