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dc.creatorZlatar, Matija
dc.creatorGruden-Pavlović, Maja
dc.creatorSchlaepfer, Carl-Wilhelm
dc.creatorDaul, Claude
dc.date.accessioned2018-11-22T00:16:15Z
dc.date.available2018-11-22T00:16:15Z
dc.date.issued2010
dc.identifier.issn0009-4293
dc.identifier.urihttp://cherry.chem.bg.ac.rs/handle/123456789/1071
dc.description.abstractThe Jahn-Teller (JT) theorem states that in a molecule with a degenerate electronic state, a structural distortion must occur that lowers the symmetry, removes the degeneracy and lowers the energy. The multideterminental-DFT method performed to calculate the JT parameters for JT active molecules is described. Within the harmonic approximation the JT distortion can be analyzed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows the intrinsic distortion path (IDP) to be calculated, exactly from the high symmetry point to the low symmetry configuration. Results obtained by the approach described here give direct insight into the coupling of electronic structure and nuclear movements.en
dc.publisherSwiss Chemical Soc, Bern
dc.relationSwiss National Science Foundation
dc.rightsrestrictedAccess
dc.sourceChimia
dc.subjectDensity Functional Theoryen
dc.subjectIntrinsic distortion pathen
dc.subjectJahn-Teller effecten
dc.titleDensity Functional Theory for the Study of the Multimode Jahn-Teller Effecten
dc.typearticle
dc.rights.licenseARR
dcterms.abstractГруден-Павловић, Маја; Златар, Матија; Даул, Цлауде; Сцхлаепфер, Царл-Wилхелм;
dc.citation.volume64
dc.citation.issue3
dc.citation.spage161
dc.citation.epage164
dc.identifier.wos000276613600012
dc.identifier.doi10.2533/chimia.2010.161
dc.citation.other64(3): 161-164
dc.citation.rankM23
dc.identifier.pmid21140911
dc.identifier.scopus2-s2.0-77951552771
dc.identifier.rcubKon_2071


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