Gaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)

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dc.contributor.authorTreu, O.
dc.contributor.authorPinheiro, J. C.
dc.contributor.authorKondo, R. T.
dc.contributor.authorMarques, RFC
dc.contributor.authorPaiva-Santos, C. O.
dc.contributor.authorDavolos, Marian Rosaly [UNESP]
dc.contributor.authorJafelicci, M.
dc.contributor.institutionFed Univ Para
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionCooperat Ctr Educ Cientifica & Empreendedora Amaz
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.date.accessioned2014-05-20T15:20:43Z
dc.date.available2014-05-20T15:20:43Z
dc.date.issued2003-08-01
dc.description.abstractThe Generator Coordinate Hartree-Fock (GCHF) method is applied to generate extended (20s14p), (30s19p13d), and (31s23p18d) Gaussian basis sets for the 0, Mn, and La atoms, respectively. The role of the weight functions (WFs) in the assessment of the numerical integration range of the GCHF equations is shown. These basis sets are then contracted to [5s3p] and [11s6p6d] for 0 and Mn atoms, respectively, and [17s11p7d] for La atom by a standard procedure. For quality evaluation of contracted basis sets in molecular calculations, we have accomplished calculations of total and orbital energies in the Hartree-Fock-Roothaan (HFR) method for (MnO1+)-Mn-5 and (LaO1+)-La-1 fragments. The results obtained with the contracted basis sets are compared with values obtained with the extended basis sets. The addition of one d polarization function in the contracted basis set for 0 atom and its utilization with the contracted basis sets for Mn and La atoms leads to the calculations of dipole moment and total atomic charges of perovskite (LaMnO3). The calculations were performed at the HFR level with the crystal [LaMnO3](2) fragment in space group C-2v the values of dipole moment, total energy, and total atomic charges showed that it is reasonable to believe that LaMnO3 presents behaviour of piezoelectric material. (C) 2003 Elsevier B.V. All rights reserved.en
dc.description.affiliationFed Univ Para, Ctr Ciências Exatas & Naturais, Dept Quim, Lab Quim Teor & Computac, BR-66075110 Belem, Para, Brazil
dc.description.affiliationUNESP, Inst Quim, Araraquara, SP, Brazil
dc.description.affiliationCooperat Ctr Educ Cientifica & Empreendedora Amaz, BR-66013060 Belem, Para, Brazil
dc.description.affiliationUniv São Paulo, Ctr Informat Sao Carlos, Seccao Tecn Suporte, BR-13560970 Sao Carlos, SP, Brazil
dc.description.affiliationUnespUNESP, Inst Quim, Araraquara, SP, Brazil
dc.format.extent93-99
dc.identifierhttp://dx.doi.org/10.1016/S0166-1280(03)00207-0
dc.identifier.citationJournal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 631, p. 93-99, 2003.
dc.identifier.doi10.1016/S0166-1280(03)00207-0
dc.identifier.issn0166-1280
dc.identifier.lattes2115942621694174
dc.identifier.lattes4284809342546287
dc.identifier.urihttp://hdl.handle.net/11449/31955
dc.identifier.wosWOS:000184518300011
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofJournal of Molecular Structure: THEOCHEM
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectGaussian basis setspt
dc.subjectGenerator Coordinate Hartree-Fock methodpt
dc.subjectperovskitept
dc.subjectLaMnO3pt
dc.subjectpiezoelectricpt
dc.titleGaussian basis sets to the theoretical study of the electronic structure of perovskite (LaMnO3)en
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
unesp.author.lattes2115942621694174
unesp.author.lattes4284809342546287
unesp.author.orcid0000-0001-8326-1465[6]
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt
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