Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10419
Title: Li + Li2 Dissociation Reaction Using the Self-Consistent Potential and Trajectory Surface Hopping Methods
Authors: Marques, J. M. C. 
Voronin, A. I. 
Varandas, A. J. C. 
Issue Date: 18-Apr-2002
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 106:15 (2002) 3673-3680
Abstract: 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.
URI: http://hdl.handle.net/10316/10419
ISSN: 1089-5639
DOI: 10.1021/jp0144395
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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