Autor(es):
Marques, J. M. C. 
; Voronin, A. I. ; Varandas, A. J. C.
Data: 1999
Identificador Persistente: http://hdl.handle.net/10316/10716
Origem: Estudo Geral - Universidade de Coimbra
Detalhes do Documento
Comparative trajectory surface hopping study for the Li+Li2(X1g+), Na+Li2(X1g+)...
Descrição
Trajectory surface hopping calculations are presented for the Li+Li2 (X1g+), Na+Li2 (X1g+) and Li+Na2 (X1g+) dissociation reactions using realistic potential energy surfaces for the lowest doublet states of Li3, NaLi2, and LiNa2. The calculations were carried out over the range of translational energies Etr=11.5–80.0 kcal mol-1 and vibrational quantum numbers v=0, 10, and 20 for Li2 (X1g+) and Na2 (X1g+). A comparison with previous results for Li+Li2 (X1g+) (J. Phys. Chem. A, 1998, 102, 6057) is presented. The behavior of the calculated dissociative cross sections as a function of translational energy shows the importance of nonadiabatic effects for the whole range of energies in the three systems. http://dx.doi.org/10.1039/a901669d Fundação para a Ciência e Tecnologia, programas PRAXIS XXI e FEDER.
Trajectory surface hopping calculations are presented for the Li+Li2 (X1g+), Na+Li2 (X1g+) and Li+Na2 (X1g+) dissociation reactions using realistic potential energy surfaces for the lowest doublet states of Li3, NaLi2, and LiNa2. The calculations were carried out over the range of translational energies Etr=11.5–80.0 kcal mol-1 and vibrational quantum numbers v=0, 10, and 20 for Li2 (X1g+) and Na2 (X1g+). A comparison with previous results for Li+Li2 (X1g+) (J. Phys. Chem. A, 1998, 102, 6057) is presented. The behavior of the calculated dissociative cross sections as a function of translational energy shows the importance of nonadiabatic effects for the whole range of energies in the three systems. http://dx.doi.org/10.1039/a901669d Fundação para a Ciência e Tecnologia, programas PRAXIS XXI e FEDER.
Tipo de Documento
Artigo
Idioma Inglês
Idioma Inglês
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