4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra

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dc.contributor.authorAmador, Davi H.T.
dc.contributor.authorde Oliveira, Heibbe C.B.
dc.contributor.authorSambrano, Julio R. [UNESP]
dc.contributor.authorGargano, Ricardo
dc.contributor.authorde Macedo, Luiz Guilherme M.
dc.contributor.institutionUniversidade Federal do Pará (UFPA)
dc.contributor.institutionUniversidade de Brasília (UnB)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2018-12-11T16:43:46Z
dc.date.available2018-12-11T16:43:46Z
dc.date.issued2016-10-01
dc.description.abstractA prolapse-free basis set for Eka-Actinium (E121, Z = 121), numerical atomic calculations on E121, spectroscopic constants and accurate analytical form for the potential energy curve of diatomic E121F obtained at 4-component all-electron CCSD(T) level including Gaunt interaction are presented. The results show a strong and polarized bond (≈181 kcal/mol in strength) between E121 and F, the outermost frontier molecular orbitals from E121F should be fairly similar to the ones from AcF and there is no evidence of break of periodic trends. Moreover, the Gaunt interaction, although small, is expected to influence considerably the overall rovibrational spectra.en
dc.description.affiliationFaculdade de Biotecnologia Instituto de Ciências Biológicas Universidade Federal Do Pará (UFPA)
dc.description.affiliationLaboratório de Estrutura Eletrônica E Dinâmica Molecular (LEEDMOL) Instituto de Química Universidade de Brasília (UnB), P.O. Box 04478
dc.description.affiliationDepartamento de Matemática Universidade Estadual Paulista (UNESP), P.O. Box 473
dc.description.affiliationInstituto de Física Universidade de Brasília (UnB), P.O. Box 04455
dc.description.affiliationUnespDepartamento de Matemática Universidade Estadual Paulista (UNESP), P.O. Box 473
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipFundação de Apoio à Pesquisa do Distrito Federal
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipIdCNPq: 157843/2015-7
dc.description.sponsorshipIdFAPESP: 2013/19289-0
dc.description.sponsorshipIdFAPESP: 2016/07476-9
dc.format.extent169-175
dc.identifierhttp://dx.doi.org/10.1016/j.cplett.2016.09.025
dc.identifier.citationChemical Physics Letters, v. 662, p. 169-175.
dc.identifier.doi10.1016/j.cplett.2016.09.025
dc.identifier.file2-s2.0-84988014934.pdf
dc.identifier.issn0009-2614
dc.identifier.scopus2-s2.0-84988014934
dc.identifier.urihttp://hdl.handle.net/11449/168956
dc.language.isoeng
dc.relation.ispartofChemical Physics Letters
dc.relation.ispartofsjr0,656
dc.rights.accessRightsAcesso aberto
dc.sourceScopus
dc.title4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectraen
dc.typeArtigo

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