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dc.creatorZlatar, Matija
dc.creatorGruden-Pavlović, Maja
dc.creatorSchlaepfer, Carl-Wilhelm
dc.creatorDaul, Claude
dc.date.accessioned2018-11-22T00:16:45Z
dc.date.available2018-11-22T00:16:45Z
dc.date.issued2010
dc.identifier.issn0166-1280
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/1101
dc.description.abstractThe multideterminental-DFT approach was performed in order to calculate the Jahn-Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from the high symmetry point to the low symmetry configuration. Results obtained by both methods are consistent and give direct insight into the coupling of electronic structure and nuclear movements. As examples, the results for Cu-3 cluster, cobaltocene and manganocene are reported. (C) 2010 Elsevier B.V. All rights reserved.en
dc.publisherElsevier Science Bv, Amsterdam
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Molecular Structure: Theochem
dc.subjectIntrinsic Distortion Pathen
dc.subjectJahn-Teller Effecten
dc.subjectDensity Functional Theoryen
dc.subjectCu-3en
dc.subjectMetallocenesen
dc.titleIntrinsic Distortion Path in the analysis of the Jahn-Teller effecten
dc.typearticle
dc.rights.licenseARR
dcterms.abstractСцхлаепфер, Царл-Wилхелм; Груден-Павловић, Маја; Златар, Матија; Даул, Цлауде;
dc.citation.volume954
dc.citation.issue1-3
dc.citation.spage86
dc.citation.epage93
dc.identifier.wos000280928900012
dc.identifier.doi10.1016/j.theochem.2010.04.020
dc.citation.other954(1-3): 86-93
dc.citation.rankM23
dc.type.versionpublishedVersionen
dc.identifier.scopus2-s2.0-77954658771
dc.identifier.rcubKon_2101


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