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

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

Author Ueno, Leonardo T. Google Scholar
Lopes, Cinara Google Scholar
Malaspina, Thaciana Autor UNIFESP Google Scholar
Roberto-Neto, Orlando Google Scholar
Canuto, Sylvio Google Scholar
Machado, Francisco B. C. Google Scholar
Institution Universidade de São Paulo (USP)
Universidade Federal de Uberlândia (UFU)
Inst Tecnol Aeronaut
Universidade Federal de São Paulo (UNIFESP)
Inst Estudos Avancados
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.
Keywords Molecular clusters
Semiconductor clusters
Ab initio calculations
Geometrical and spectroscopic
characterization
Complete basis set limit
Language English
Sponsor Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
Date 2012-05-03
Published in Chemical Physics. Amsterdam: Elsevier B.V., v. 399, p. 23-27, 2012.
ISSN 0301-0104 (Sherpa/Romeo, impact factor)
Publisher Elsevier B.V.
Extent 23-27
Origin http://dx.doi.org/10.1016/j.chemphys.2011.06.004
Access rights Closed access
Type Article
Web of Science ID WOS:000304196100004
URI http://repositorio.unifesp.br/handle/11600/34888

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