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dc.creatorGruden-Pavlović, Maja
dc.creatorGarcia-Fernandez, Pablo
dc.creatorAndjelkovic, Ljubica
dc.creatorDaul, Claude
dc.creatorZlatar, Matija
dc.date.accessioned2018-11-22T00:18:51Z
dc.date.available2018-11-22T00:18:51Z
dc.date.issued2011
dc.identifier.issn1089-5639
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/1202
dc.description.abstractThe family of the Jahn-Teller (JT) active hydrocarbon rings, CH (n = 5-7), was analyzed by the means of multideterminantal density functional theory (DFT) approach. The multimode problem was addressed using the intrinsic distortion path (IDP) method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation. Partitioning of the stabilization energy into the various physically meaningful terms arising from Kohn Sham DFT has been performed to get further chemical insight into the coupling of the nuclear movements and the electron distribution.en
dc.publisherAmer Chemical Soc, Washington
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationSwiss National Science Foundation
dc.rightsrestrictedAccess
dc.sourceJournal of Physical Chemistry. Part A: Molecules, Spectroscopy, Kinetics, Environment and General Th
dc.titleTreatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicalsen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractЗлатар, Матија; Гарциа-Фернандез, Пабло; Даул, Цлауде; Груден-Павловић, Маја; Aндјелковиц, Љубица;
dc.citation.volume115
dc.citation.issue39
dc.citation.spage10801
dc.citation.epage10813
dc.identifier.wos000295245300017
dc.identifier.doi10.1021/jp206083j
dc.citation.other115(39): 10801-10813
dc.citation.rankM21
dc.identifier.pmid21875069
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-80053397548
dc.identifier.rcubKon_2224


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