Theoretical study of the XP3 (X = Al, B, Ga) clusters

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dc.contributor.authorUeno, Leonardo T.
dc.contributor.authorLopes, Cinara
dc.contributor.authorMalaspina, Thaciana [UNIFESP]
dc.contributor.authorRoberto-Neto, Orlando
dc.contributor.authorCanuto, Sylvio
dc.contributor.authorMachado, Francisco B. C.
dc.contributor.institutionUniversidade de São Paulo (USP)
dc.contributor.institutionUniversidade Federal de Uberlândia (UFU)
dc.contributor.institutionInst Tecnol Aeronaut
dc.contributor.institutionUniversidade Federal de São Paulo (UNIFESP)
dc.contributor.institutionInst Estudos Avancados
dc.date.accessioned2016-01-24T14:27:14Z
dc.date.available2016-01-24T14:27:14Z
dc.date.issued2012-05-03
dc.description.abstractThe lowest singlet and triplet states of AlP3, GaP3 and BP3 molecules with C-s, C-2v and C-3v symmetries were characterized using the B3LYP functional and the aug-cc-pVTZ and aug-cc-pVQZ correlated consistent basis sets. Geometrical parameters and vibrational frequencies were calculated and compared to existent experimental and theoretical data. Relative energies were obtained with single point CCSD(T) calculations using the aug-cc-pVTZ, aug-cc-pVQZ and aug-cc-pV5Z basis sets, and then extrapolating to the complete basis set (CBS) limit. (C) 2011 Elsevier B.V. All rights reserved.en
dc.description.affiliationUniv São Paulo, Inst Fis, BR-05314970 São Paulo, Brazil
dc.description.affiliationUniv Fed Uberlandia, Fac Ciencias Integradas Pontal, BR-38302000 Ituiutaba, MG, Brazil
dc.description.affiliationInst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos, SP, Brazil
dc.description.affiliationUNIFESP, Inst Ciencia Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil
dc.description.affiliationInst Estudos Avancados, Div Aerotermodinam & Hiperson, Inst Estudos Avancados, BR-12228840 Sao Jose Dos Campos, SP, Brazil
dc.description.affiliationUnifespUNIFESP, Inst Ciencia Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil
dc.description.sourceWeb of Science
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.format.extent23-27
dc.identifierhttp://dx.doi.org/10.1016/j.chemphys.2011.06.004
dc.identifier.citationChemical Physics. Amsterdam: Elsevier B.V., v. 399, p. 23-27, 2012.
dc.identifier.doi10.1016/j.chemphys.2011.06.004
dc.identifier.issn0301-0104
dc.identifier.urihttp://repositorio.unifesp.br/handle/11600/34888
dc.identifier.wosWOS:000304196100004
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofChemical Physics
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.rights.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dc.subjectMolecular clustersen
dc.subjectSemiconductor clustersen
dc.subjectAb initio calculationsen
dc.subjectGeometrical and spectroscopicen
dc.subjectcharacterizationen
dc.subjectComplete basis set limiten
dc.titleTheoretical study of the XP3 (X = Al, B, Ga) clustersen
dc.typeinfo:eu-repo/semantics/article
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