All electron fully relativistic Dirac-Fock calculation for darmstadtium carbide using prolapse free basis set

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dc.contributor.authorde Macedo, Luiz Guilherme M.
dc.contributor.authorSambrano, Julio R.
dc.contributor.authorde Souza, Aguinaldo R.
dc.contributor.authorBorin, Antonio Carlos
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.date.accessioned2014-05-20T15:28:46Z
dc.date.available2014-05-20T15:28:46Z
dc.date.issued2007-06-08
dc.description.abstractFor the first time, ab inito all electron fully relativistic and correlated Dirac-Fock calculations with prolapse free basis set are reported for a Super Heavy Element. We investigated the relativistic effects on bonding and on some spectroscopic constants for the darmstadtium carbide and our results at DF/CCSD(T) with a prolapse free basis set suggest for R-e, omega(e) and D-e the values of 174 pm, 1114 cm(-1) and 7.29 eV, respectively. These values are very similar to the values for PtC found on literature. It was also found that prolapse free basis set may be important to estimate the dissociation energy using Relativistic 4-components correlated methods. (c) 2007 ELsevier B.V. All rights reserved.en
dc.description.affiliationUniv Estadual Paulista, DQ, DM, Lab Simulacao Comp, BR-17033360 São Paulo, Brazil
dc.description.affiliationUniv São Paulo, Inst Quim, BR-05508900 São Paulo, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, DQ, DM, Lab Simulacao Comp, BR-17033360 São Paulo, Brazil
dc.format.extent367-371
dc.identifierhttp://dx.doi.org/10.1016/j.cplett.2007.04.064
dc.identifier.citationChemical Physics Letters. Amsterdam: Elsevier B.V., v. 440, n. 4-6, p. 367-371, 2007.
dc.identifier.doi10.1016/j.cplett.2007.04.064
dc.identifier.issn0009-2614
dc.identifier.urihttp://hdl.handle.net/11449/38522
dc.identifier.wosWOS:000247843100038
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofChemical Physics Letters
dc.relation.ispartofjcr1.686
dc.relation.ispartofsjr0,656
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleAll electron fully relativistic Dirac-Fock calculation for darmstadtium carbide using prolapse free basis seten
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
unesp.author.orcid0000-0003-3047-2044[4]

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