Trajectory Surface Hopping Study of the Li + Li2(X1Σg+) Dissociation Reaction

• Autor(a) principal: Voronin, A. I.
• Data de Publicação: 1998
• Outros Autores: Marques, J. M. C., Varandas, A. J. C.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Texto Completo: http://hdl.handle.net/10316/10357; https://doi.org/10.1021/jp9805860

Trajectory surface hopping calculations are reported for the Li + Li2(X1Σg+) dissociation reaction over the range of translational energies 13 ≤ Etr/kcal mol-1 ≤ 80. Both potential energy surfaces for ground doublet Li3, which have been modeled from the double many-body expansion method (DMBE III), have been employed in the dynamics calculations. For the initial internal state (v = 0, j = 10), the behavior of the dissociative cross sections as a function of translational energy shows that nonadiabatic effects are important over the whole range of energies studied. Concerning the role of initial vibration, it has been found that, for Etr = 25 kcal mol-1 and j = 10, the adiabatic dissociative cross sections are enhanced as v increases from 0 to 20, while the nonadiabatic ones just slightly increase with the vibrational quantum number.