Please use this identifier to cite or link to this item:
https://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: | https://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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Li + Li2 Dissociation Reaction Using the Self-Consistent Potential.pdf | 157.95 kB | Adobe PDF | View/Open |
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