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dc.contributor.authorMiranda, Patricia S.-
dc.contributor.authorMendes, Anna Paula S.-
dc.contributor.authorGomes, José S.-
dc.contributor.authorAlves, Claudio N.-
dc.contributor.authorSouza, Aguinaldo R. de-
dc.contributor.authorSambrano, Julio R.-
dc.contributor.authorGargano, Ricardo-
dc.contributor.authorMacedo, Luiz Guilherme M. de-
dc.identifier.citationJournal of The Brazilian Chemical Society. São Paulo: Soc Brasileira Quimica, v. 23, n. 6, p. 1104-1113, 2012.-
dc.description.abstractResults obtained with correlated 4-component Dirac-Fock calculations for element E119 (eka-francium) fluoride with stable and accurate basis set (prolapse-free) are reported in this work. At CCSD(T) level, the equilibrium distance R-e, harmonic frequency omega(e) and dissociation energy D-e are 2.432 angstrom, 354.97 cm(-1) and 116.92 kcal mol(-1), respectively. A 4-component prolapse free basis set for E119, an accurate analytical potential energy curve and vibrational spectra from CCSD(T) data are also reported. Our results suggest that E119F should be less ionic than lighter alkaline fluoride homologues, in contrast to the common chemical belief based on periodic trends - it would be expected in this molecule the most ionic bond possible. We also found that the charge model correction to neglect SS integrals leads to negligible errors and speed up calculations close to three times at CCSD(T) level and close to 4 times at DFT/B3LYP level.en
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
dc.publisherSoc Brasileira Quimica-
dc.sourceWeb of Science-
dc.subjectsuper heavy elements (SHE)en
dc.subject4-component relativistic molecular calculationsen
dc.subject4-component gaussian basis setsen
dc.subjectRelativistic effects in chemistryen
dc.titleAb Initio correlated all electron dirac-fock calculations for Eka-Francium Fluoride (E119F)en
dc.contributor.institutionUniversidade Federal do Pará (UFPA)-
dc.contributor.institutionUniversidade de Brasília (UnB)-
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)-
dc.description.affiliationFed Univ Para, Inst Ciencias Exatas & Nat, Dept Quim, BR-66075110 Belem, Para, Brazil-
dc.description.affiliationFed Univ Para, Dept Biotecnol, Inst Ciencias Biol, BR-66075110 Belem, Para, Brazil-
dc.description.affiliationUniversidade de Brasilia (UnB), Inst Fis, BR-70919970 Brasilia, DF, Brazil-
dc.description.affiliationUniv Estadual Paulista, DM DQ, Grp Modelagem & Simulacao Computac, BR-17033360 Bauru, SP, Brazil-
dc.description.affiliationUnespUniv Estadual Paulista, DM DQ, Grp Modelagem & Simulacao Computac, BR-17033360 Bauru, SP, Brazil-
dc.description.sponsorshipIdFAPESP: 06/54976-5-
dc.description.sponsorshipIdCNPq: 475556/2009-7-
dc.description.sponsorshipIdFAPESP: 94/2009-
dc.description.sponsorshipIdCNPq: 556999/2009-6-
dc.rights.accessRightsAcesso aberto-
dc.relation.ispartofJournal of the Brazilian Chemical Society-
Appears in Collections:Artigos, TCCs, Teses e Dissertações da Unesp

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