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Intrinsic Distortion Path in the analysis of the Jahn-Teller effect
dc.creator | Zlatar, Matija | |
dc.creator | Gruden-Pavlović, Maja | |
dc.creator | Schläpfer, Carl-Wilhelm | |
dc.creator | Daul, Claude | |
dc.date.accessioned | 2019-01-30T17:23:51Z | |
dc.date.available | 2019-01-30T17:23:51Z | |
dc.date.issued | 2010 | |
dc.identifier.issn | 0166-1280 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/699 | |
dc.description.abstract | The 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. | en |
dc.publisher | Elsevier | |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS// | |
dc.rights | restrictedAccess | |
dc.source | Journal of Molecular Structure-Theochem | |
dc.subject | Intrinsic Distortion Path | en |
dc.subject | Jahn-Teller Effect | en |
dc.subject | Density Functional Theory | en |
dc.subject | Cu-3 | en |
dc.subject | Metallocenes | en |
dc.title | Intrinsic Distortion Path in the analysis of the Jahn-Teller effect | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Сцхлаепфер, Царл-Wилхелм; Груден-Павловић, Маја; Златар, Матија; Даул, Цлауде; | |
dc.citation.volume | 954 | |
dc.citation.issue | 1-3 | |
dc.citation.spage | 86 | |
dc.citation.epage | 93 | |
dc.citation.other | 954(1-3): 86-93 | |
dc.citation.rank | M23 | |
dc.identifier.doi | 10.1016/j.theochem.2010.04.020 | |
dc.identifier.scopus | 2-s2.0-77954658771 | |
dc.identifier.wos | 000280928900012 | |
dc.type.version | publishedVersion |