Prolapse-free relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z=118) and Lr (Z=103)

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dc.contributor.authorde Macedo, Luiz Guilherme M.
dc.contributor.authorBorin, Antonio Carlos
dc.contributor.authorda Silva, Alberico B. F.
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.date.accessioned2014-05-20T13:26:47Z
dc.date.available2014-05-20T13:26:47Z
dc.date.issued2007-11-01
dc.description.abstractProlapse-free basis sets suitable for four-component relativistic quantum chemical calculations are presented for the superheavy elements UP to (118)Uuo ((104)Rf, (105)Db, (106)Sg, (107)Bh, (108)Hs, (109)Mt, (110)Ds, (111)Rg, (112)Uub, (113)Uut, (114)Uuq, (115)Uup, (116)Uuh, (117)Uus, (118)Uuo) and Lr-103. These basis sets were optimized by minimizing the absolute values of the energy difference between the Dirac-Fock-Roothaan total energy and the corresponding numerical value at a milli-Hartree order of magnitude, resulting in a good balance between cost and accuracy. Parameters for generating exponents and new numerical data for some superheavy elements are also presented. (c) 2007 Elsevier B.V. All rights reserved.en
dc.description.affiliationUniv Estadual Paulista, Dept Quim, Lab Simulacao, BR-17033 Bauru, Brazil
dc.description.affiliationUniv São Paulo, Inst Quim, BR-05508 São Paulo, Brazil
dc.description.affiliationUniv São Paulo, Inst Quim Sao Carlos, Dept Quim Fis Mol, BR-13560 Sao Carlos, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Dept Quim, Lab Simulacao, BR-17033 Bauru, Brazil
dc.format.extent931-961
dc.identifierhttp://dx.doi.org/10.1016/j.adt.2007.06.007
dc.identifier.citationAtomic Data and Nuclear Data Tables. San Diego: Academic Press Inc. Elsevier B.V., v. 93, n. 6, p. 931-961, 2007.
dc.identifier.doi10.1016/j.adt.2007.06.007
dc.identifier.issn0092-640X
dc.identifier.urihttp://hdl.handle.net/11449/8684
dc.identifier.wosWOS:000250967700004
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofAtomic Data and Nuclear Data Tables
dc.relation.ispartofjcr4.441
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.titleProlapse-free relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z=118) and Lr (Z=103)en
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
unesp.author.orcid0000-0003-2337-1042[3]
unesp.author.orcid0000-0003-3047-2044[2]
unesp.campusUniversidade Estadual Paulista (Unesp), Faculdade de Ciências, Baurupt
unesp.departmentQuímica - FCpt

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