The Jahn-Teller effect: a case of incomplete theory for d4 complexes?

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dc.citation.journalTitleINORGANIC CHEMISTRY
dc.contributor.authorDavid, Jorge
dc.contributor.authorGuerra, Doris
dc.contributor.authorRestrepo, Albeiro
dc.contributor.departmentUniversidad EAFIT. Departamento de Ciencias Básicas
dc.contributor.researchgroupElectromagnetismo Aplicado (Gema)spa
dc.date.accessioned2021-03-23T21:38:59Z
dc.date.available2021-03-23T21:38:59Z
dc.date.issued2011-02-21
dc.description.abstractWe present relativistic calculations at the four-component Dirac-DFT level for the geometries of the series of group 9 monoanionic hexafluorides MF(6)(-), M = Co, Rh, Ir. Highly correlated four-component relativistic CCSD(T) energies were also calculated for the optimized geometries. Spin-orbit coupling effects influence the geometrical preferences for molecular structures: relativistic calculations predict ground states with octahedral symmetries O(h)* for all hexafluorides in this study, while at the nonrelativistic limit, a structural deviation toward D(4h) ground state symmetries is predicted. Our findings suggest that relativistic effects have an important role in molecular structure preferences for the title hexafluorides.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1393
dc.identifier.doi10.1021/ic102048j
dc.identifier.issn00201669spa
dc.identifier.issn1520510Xspa
dc.identifier.otherWOS;000287175600038
dc.identifier.otherPUBMED;21214260
dc.identifier.otherSCOPUS;2-s2.0-79951655118
dc.identifier.urihttp://hdl.handle.net/10784/27123
dc.language.isoengeng
dc.publisherAMER CHEMICAL SOC
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-79951655118&doi=10.1021%2fic102048j&partnerID=40&md5=9e8e565fccb23cb4dac48657ff0816ba
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/0020-1669
dc.sourceINORGANIC CHEMISTRY
dc.subject.keywordRELATIVISTIC DOUBLE-ZETAeng
dc.subject.keywordVIBRATIONAL SPECTRAeng
dc.subject.keywordELECTRONIC-SPECTRAeng
dc.subject.keywordTRIPLE-ZETAeng
dc.subject.keywordBASIS-SETSeng
dc.subject.keywordHEXAFLUORIDESeng
dc.subject.keywordELEMENTSeng
dc.subject.keywordANIONSeng
dc.subject.keywordMETALSeng
dc.titleThe Jahn-Teller effect: a case of incomplete theory for d4 complexes?eng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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