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dc.creatorZlatar, Matija
dc.creatorGruden-Pavlović, Maja
dc.creatorSchläpfer, Carl-Wilhelm
dc.creatorDaul, Claude
dc.date.accessioned2019-02-20T16:45:40Z
dc.date.available2011-03-01
dc.date.issued2010
dc.identifier.issn0009-4293
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/2629
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.language.isoensr
dc.publisherSwiss Chemical Societysr
dc.relationSwiss National Science Foundationsr
dc.rightsembargoedAccesssr
dc.sourceChimiasr
dc.subjectDensity Functional Theorysr
dc.subjectIntrinsic distortion pathsr
dc.subjectJahn-Teller effectsr
dc.titleDensity Functional Theory for the Study of the Multimode Jahn-Teller Effecten
dc.typearticlesr
dc.rights.licenseARRsr
dcterms.abstractЗлатар, Матија; Груден-Павловић, Маја; Сцхлäпфер, Царл-Wилхелм; Даул, Цлауде;
dc.rights.holderSchweizerische Chemische Gesellschaftsr
dc.citation.volume64
dc.citation.issue3
dc.citation.spage161
dc.citation.epage164
dc.citation.rankM22
dc.identifier.pmid21140911
dc.identifier.doi10.2533/chimia.2010.161
dc.identifier.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/6185/s10.pdf
dc.identifier.scopus2-s2.0-77951552771
dc.identifier.wos000276613600012
dc.type.versionpublishedVersionsr


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