The investigation of nonadiabatic effects for the N + ND → N _2 + D reaction

摘要

Nonadiabatic quantum dynamical calculations have been carried out on the two coupled potential energy surfaces (1 ~2A' and 2 ~2A') (Mota et al., J Theor Comput Chem 2009, 8, 849) for the title reaction. Initial state-resolved reaction probabilities and cross sections for ground and excited states for collision energies of 0.005-1.0 eV are determined, respectively. Nonadiabatic transition is enhanced about four times by isotopic substitution of N + NH by N + ND reaction. It turns out that the nonadiabatic effects exert no significant contribution in the N + ND → N _2 + D reaction.