Theoretical study of the XP3 (X = Al, B, Ga) clusters
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
|---|---|
| Data(s) |
05/11/2013
05/11/2013
2012
|
| Resumo |
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. Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq) Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) |
| Identificador |
CHEMICAL PHYSICS, AMSTERDAM, v. 399, n. 7, supl. 2, Part 1-2, pp. 23-27, MAY 3, 2012 0301-0104 http://www.producao.usp.br/handle/BDPI/41634 10.1016/j.chemphys.2011.06.004 |
| Idioma(s) |
eng |
| Publicador |
ELSEVIER SCIENCE BV AMSTERDAM |
| Relação |
CHEMICAL PHYSICS |
| Direitos |
closedAccess Copyright ELSEVIER SCIENCE BV |
| Palavras-Chave | #MOLECULAR CLUSTERS #SEMICONDUCTOR CLUSTERS #AB INITIO CALCULATIONS #GEOMETRICAL AND SPECTROSCOPIC #CHARACTERIZATION #COMPLETE BASIS SET LIMIT #ALUMINUM PHOSPHIDE CLUSTERS #LYING ELECTRONIC STATES #AB-INITIO #VIBRATIONAL FREQUENCIES #PHOTOELECTRON-SPECTROSCOPY #CORRELATION-ENERGY #1ST PRINCIPLES #WAVE-FUNCTIONS #POSITIVE-IONS #BASIS-SETS #CHEMISTRY, PHYSICAL #PHYSICS, ATOMIC, MOLECULAR & CHEMICAL |
| Tipo |
article original article publishedVersion |
