Comparative trajectory surface hopping study for the Li+Li-2(X (1)Sigma(g)(+)), Na+Li-2(X (1)Sigma(g) (+)) and Li+Na-2(X (1)Sigma(g) (+)) dissociation reactions

Trajectory surface hopping calculations are presented for the Li + Li-2 (X (1)Z(g)(+)), Na + Li-2 (X (1)Sigma(g)(+)) and Li + Na-2 (X (1)Sigma(g)(+)) dissociation reactions using realistic potential energy surfaces for the lo west doublet states of Li-3, NaLi2, and LiNa2. The calculations were carrie d out over the range of translational energies E-tr = 11.5-80.0 kcal mol(-1 ) and vibrational quantum numbers v = 0, 10, and 20 for Li-2 (X (1)Sigma(g) (+)) and Na-2 (X (1)Sigma(g)(+)). A comparison with previous results for Li + Li-2 (X (1)Sigma(g)(+)) (J. Phys. Chem. A, 1998, 102, 6057) is presented . The behavior of the calculated dissociative cross sections as a function of translational energy shows the importance of nonadiabatic effects for th e whole range of energies in the three systems.