Comparative trajectory surface hopping study for the Li+Li2(X1Σg+), Na+Li2(X1Σg+) and Li+Na2(X1Σg+) dissociation reactions

Abstract

Trajectory surface hopping calculations are presented for the Li+Li₂ (X¹Σ_g⁺), Na+Li₂ (X¹Σ_g⁺) and Li+Na₂ (X¹Σ_g⁺) 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 E_tr=11.5–80.0 kcal mol^-1 and vibrational quantum numbers v=0, 10, and 20 for Li₂ (X¹Σ_g⁺) and Na₂ (X¹Σ_g⁺). A comparison with previous results for Li+Li₂ (X¹Σ_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 the whole range of energies in the three systems.