Li + Li_2 Dissociation Reaction Using the Self-Consistent Potential and Trajectory Surface Hopping Methods

摘要

Self-consistent potential and trajectory surface hopping methods have been applied to study the Li + Li_2 dissociation reaction. Both methods fall into the classical trajectory methodology, with batches of 5000 trajectories being run over the translational energy range 25 ≤ E_(tr) ≤ 100 kcal mol~(-1) keeping the internal state of Li_2 fixed at (v = 0, j = 10). The effect of vibrational excitation has also been studied by running additional sets of trajectories for E_(tr) = 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.