Octahedral complexes of the series of actinides hexafluorides AnF 6

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dc.citation.journalTitleChemical Physics Letters
dc.contributor.authorPerez-Villa, Andrea
dc.contributor.authorDavid, Jorge
dc.contributor.authorFuentealba, Patricio
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.issued2011-04-29
dc.description.abstractNon-relativistic DFT (PW91, PBE, PB86) geometry optimizations followed by relativistic ZORA single point energy calculations on the neutral hexafluoride complexes of the series of actinides U, Np, Pu, Am, Cm, Bk, Cf, Es, Fm, Md, No, Lr in octahedral symmetry are presented. Bond lengths are in good agreement with available experimental data. Actinide bond length contraction as a function of the atomic number of the central metal atom of up to ˜4% is observed. An approximate inverse relationship is predicted for the bonding energies as a function of the atomic number of the central cation at the two component ZORA//DFT level; pure DFT bonding energies do not exhibit the same pattern. © 2011 Elsevier B.V. All rights reserved.eng
dc.identifierhttps://eafit.fundanetsuite.com/Publicaciones/ProdCientif/PublicacionFrw.aspx?id=1390
dc.identifier.doi10.1016/j.cplett.2011.03.064
dc.identifier.issn00092614spa
dc.identifier.issn18734448spa
dc.identifier.otherWOS;000289772600011
dc.identifier.otherSCOPUS;2-s2.0-79955467977
dc.identifier.urihttp://hdl.handle.net/10784/27122
dc.language.isoengeng
dc.publisherELSEVIER SCIENCE BV
dc.relation.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-79955467977&doi=10.1016%2fj.cplett.2011.03.064&partnerID=40&md5=e1defca792136db265e5242e4238a3b6
dc.rightshttps://v2.sherpa.ac.uk/id/publication/issn/0009-2614
dc.sourceChemical Physics Letters
dc.subject.keywordApproximate inverseeng
dc.subject.keywordAtomic numberseng
dc.subject.keywordBonding energieseng
dc.subject.keywordCentral metalseng
dc.subject.keywordExperimental dataeng
dc.subject.keywordGeometry optimizationeng
dc.subject.keywordLength contractioneng
dc.subject.keywordOctahedral complexeng
dc.subject.keywordOctahedral symmetryeng
dc.subject.keywordSingle-point energyeng
dc.subject.keywordTwo-componenteng
dc.subject.keywordActinideseng
dc.subject.keywordAmericiumeng
dc.subject.keywordBerkeliumeng
dc.subject.keywordBond lengtheng
dc.subject.keywordCaliforniumeng
dc.subject.keywordCuriumeng
dc.subject.keywordEinsteiniumeng
dc.subject.keywordFermiumeng
dc.subject.keywordLawrenciumeng
dc.subject.keywordMendeleviumeng
dc.subject.keywordNeptuniumeng
dc.subject.keywordNeutron detectorseng
dc.subject.keywordPlutoniumeng
dc.subject.keywordAtomseng
dc.titleOctahedral complexes of the series of actinides hexafluorides AnF 6eng
dc.typearticleeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersioneng
dc.typepublishedVersioneng
dc.type.localArtículospa

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