Comparative trajectory surface hopping study for the Li+Li2(X1g+), Na+Li2(X1g+) and Li+Na2(X1g+) dissociation reactions

Abstract

Trajectory surface hopping calculations are presented for the Li+Li2 (X1g+), Na+Li2 (X1g+) and Li+Na2 (X1g+) dissociation reactions using realistic potential energy surfaces for the lowest doublet states of Li3, NaLi2, and LiNa2. The calculations were carried out over the range of translational energies Etr=11.5–80.0 kcal mol-1 and vibrational quantum numbers v=0, 10, and 20 for Li2 (X1g+) and Na2 (X1g+). A comparison with previous results for Li+Li2 (X1g+) (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 the whole range of energies in the three systems.