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

Show simple item record Ueno, Leonardo T. Lopes, Cinara Malaspina, Thaciana [UNIFESP] Roberto-Neto, Orlando Canuto, Sylvio Machado, Francisco B. C. 2016-01-24T14:27:14Z 2016-01-24T14:27:14Z 2012-05-03
dc.identifier.citation Chemical Physics. Amsterdam: Elsevier B.V., v. 399, p. 23-27, 2012.
dc.identifier.issn 0301-0104
dc.description.abstract The 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.sponsorship Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.description.sponsorship Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.format.extent 23-27
dc.language.iso eng
dc.publisher Elsevier B.V.
dc.relation.ispartof Chemical Physics
dc.rights Acesso restrito
dc.subject Molecular clusters en
dc.subject Semiconductor clusters en
dc.subject Ab initio calculations en
dc.subject Geometrical and spectroscopic en
dc.subject characterization en
dc.subject Complete basis set limit en
dc.title Theoretical study of the XP3 (X = Al, B, Ga) clusters en
dc.type Artigo
dc.contributor.institution Universidade de São Paulo (USP)
dc.contributor.institution Universidade Federal de Uberlândia (UFU)
dc.contributor.institution Inst Tecnol Aeronaut
dc.contributor.institution Universidade Federal de São Paulo (UNIFESP)
dc.contributor.institution Inst Estudos Avancados
dc.description.affiliation Univ São Paulo, Inst Fis, BR-05314970 São Paulo, Brazil
dc.description.affiliation Univ Fed Uberlandia, Fac Ciencias Integradas Pontal, BR-38302000 Ituiutaba, MG, Brazil
dc.description.affiliation Inst Tecnol Aeronaut, Dept Quim, BR-12228900 Sao Jose Dos Campos, SP, Brazil
dc.description.affiliation UNIFESP, Inst Ciencia Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil
dc.description.affiliation Inst Estudos Avancados, Div Aerotermodinam & Hiperson, Inst Estudos Avancados, BR-12228840 Sao Jose Dos Campos, SP, Brazil
dc.description.affiliationUnifesp UNIFESP, Inst Ciencia Tecnol, BR-12231280 Sao Jose Dos Campos, SP, Brazil
dc.identifier.doi 10.1016/j.chemphys.2011.06.004
dc.description.source Web of Science
dc.identifier.wos WOS:000304196100004


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