Приказ основних података о документу

dc.creatorZlatar, Matija
dc.creatorSchläpfer, Carl-Wilhelm
dc.creatorFowe, Emmanuel Penka
dc.creatorDaul, Claude
dc.date.accessioned2019-01-30T17:19:44Z
dc.date.available2019-01-30T17:19:44Z
dc.date.issued2009
dc.identifier.issn0033-4545
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/510
dc.description.abstractA detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation, there is no second-order Jahn-Teller (JT) effect as predicted by group theory. The JT distortion can be expressed as a linear combination of all totally symmetric normal modes of the low-symmetry, minimum-energy conformation. The out-of-plane ring deformation is the most important mode. The JT distortion is analyzed by seeking the path of minimal energy of the adiabatic potential energy surface.en
dc.publisherInt Union Pure Applied Chemistry, Res Triangle Pk
dc.relationSwiss National Science Foundation
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS//
dc.relationForeign Students of the Swiss Government (ESKAS)
dc.rightsopenAccess
dc.sourcePure and Applied Chemistry
dc.subjectJahn-Teller effecten
dc.subjectDFTen
dc.subjectcobaltoceneen
dc.subjectvibronic couplingen
dc.subjectintrinsic reaction coordinateen
dc.titleDensity functional theory study of the Jahn-Teller effect in cobaltoceneen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractСцхлаепфер, Царл-Wилхелм; Даул, Цлауде; Фоwе, Еммануел Пенка; Златар, Матија;
dc.citation.volume81
dc.citation.issue8
dc.citation.spage1397
dc.citation.epage1411
dc.citation.other81(8): 1397-1411
dc.citation.rankM21
dc.identifier.doi10.1351/PAC-CON-08-06-04
dc.identifier.fulltexthttps://cer.ihtm.bg.ac.rs//bitstream/id/9155/508.pdf
dc.identifier.scopus2-s2.0-69949130867
dc.identifier.wos000269408000004
dc.type.versionpublishedVersion


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Приказ основних података о документу