Navegando por Palavras-chave "Molecular clusters"

Agora exibindo 1 - 1 de 1
  • Nenhuma Miniatura disponível
    Item
    Somente Metadadados
    Theoretical study of the XP3 (X = Al, B, Ga) clusters
    (Elsevier B.V., 2012-05-03) Ueno, Leonardo T.; Lopes, Cinara; Malaspina, Thaciana [UNIFESP]; Roberto-Neto, Orlando; Canuto, Sylvio; Machado, Francisco B. C.; Universidade de São Paulo (USP); Universidade Federal de Uberlândia (UFU); Inst Tecnol Aeronaut; Universidade Federal de São Paulo (UNIFESP); Inst Estudos Avancados
    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.