Li + Li₂ Dissociation Reaction Using the Self-Consistent Potential and Trajectory Surface Hopping Methods

Abstract

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 E tr e 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.