Journal of Physical Chemistry A, Vol.106, No.15, 3673-3680, 2002
Li+Li-2 dissociation reaction using the self-consistent potential and trajectory surface hopping methods
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 less than or equal to E-tr less than or equal to 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.