Приказ основних података о документу

dc.creatorAnđelković, Ljubica
dc.creatorGruden-Pavlović, Maja
dc.creatorDaul, Claude
dc.creatorZlatar, Matija
dc.date.accessioned2019-01-30T17:36:15Z
dc.date.available2019-01-30T17:36:15Z
dc.date.issued2013
dc.identifier.issn0020-7608
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/1277
dc.description.abstractThe JahnTeller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 47), bis(cyclopentadienyl)cobalt(II) (cobaltocene), a sodium cluster (Na3), a silver cluster (Ag3), the hexaflurocuprate(II) ion ([CuF6]4), and tris(acetylacetonato)manganese(III) ([Mn(acac)3]) have been evaluated by the means of the multideterminantal density functional theory using the most common approximations, to clarify which type of exchange-correlation functional should be used in analysis of the JT effect. The results are compared with available experimental and theoretical data. The choice of the functional strongly depends on the chemical system at hand, but to obtain fast and qualitatively reliable results, the local density approximation may be taken as satisfactory, regardless of the diversity of the systems prone to a JT distortion.en
dc.publisherWiley-Blackwell, Hoboken
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172035/RS//
dc.relationSwiss National Science Foundation
dc.rightsrestrictedAccess
dc.sourceInternational Journal of Quantum Chemistry
dc.subjectmultideterminantal density functional theoryen
dc.subjectexchange-correlation functionalen
dc.subjectJahnTeller effecten
dc.subjectsmall aromatic organic radicalsen
dc.subjectmetal clustersen
dc.subjectorganometallic compoundsen
dc.subjectWerner-type complexesen
dc.titleThe choice of the exchange-correlation functional for the determination of the Jahn-Teller parameters by the density functional theoryen
dc.typearticle
dc.rights.licenseARR
dcterms.abstractДаул, Цлауде; Aнђелковић, Љубица; Златар, Матија; Груден-Павловић, Маја;
dc.citation.volume113
dc.citation.issue6
dc.citation.spage859
dc.citation.epage864
dc.citation.other113(6): 859-864
dc.citation.rankM21
dc.identifier.doi10.1002/qua.24245
dc.identifier.scopus2-s2.0-84873718449
dc.identifier.wos000314928300017
dc.type.versionpublishedVersion


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Приказ основних података о документу