Author(s):
Marques, J. M. C. 
; Voronin, A. I. ; Varandas, A. J. C.
Date: 2002
Persistent ID: http://hdl.handle.net/10316/10419
Origin: Estudo Geral - Universidade de Coimbra
Document details
Li + Li2 Dissociation Reaction Using the Self-Consistent Potential and Trajecto...
Description
Self-consistent potential and trajectory surface hopping methods have been applied to study the Li + Li2 dissociation reaction. Both methods fall into the classical trajectory methodology, with batches of 5000 trajectories being run over the translational energy range 25 ≤ Etr ≤ 100 kcal mol-1 keeping the internal state of Li2 fixed at (v = 0, j = 10). The effect of vibrational excitation has also been studied by running additional sets of trajectories for Etr = 25 kcal mol-1 with (v = 10, j = 10) and (v = 20, j = 10). All dissociative cross sections have been calculated using realistic double many-body expansion potential energy surfaces. The importance of nonadiabatic effects is investigated. http://dx.doi.org/10.1021/jp0144395
Self-consistent potential and trajectory surface hopping methods have been applied to study the Li + Li2 dissociation reaction. Both methods fall into the classical trajectory methodology, with batches of 5000 trajectories being run over the translational energy range 25 ≤ Etr ≤ 100 kcal mol-1 keeping the internal state of Li2 fixed at (v = 0, j = 10). The effect of vibrational excitation has also been studied by running additional sets of trajectories for Etr = 25 kcal mol-1 with (v = 10, j = 10) and (v = 20, j = 10). All dissociative cross sections have been calculated using realistic double many-body expansion potential energy surfaces. The importance of nonadiabatic effects is investigated. http://dx.doi.org/10.1021/jp0144395
Document Type
Article
Language English
Language English
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