Artigo
Theoretical study of the XP3 (X = Al, B, Ga) clusters
Fecha
2012-05-03Registro en:
Chemical Physics. Amsterdam: Elsevier B.V., v. 399, p. 23-27, 2012.
0301-0104
10.1016/j.chemphys.2011.06.004
WOS:000304196100004
Autor
Ueno, Leonardo T.
Lopes, Cinara
Malaspina, Thaciana [UNIFESP]
Roberto-Neto, Orlando
Canuto, Sylvio
Machado, Francisco B. C.
Institución
Resumen
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.