Isotopic effects of the N(2D) + H2 → NH plus H reaction: a quantum time-dependent wave packet investigation

Based on the potential energy surface reported by Li and co-workers (J. Comput. Chem. 34 1686-1696 (2013)), the dynamics calculations of N(D-2) + H-2(v(0) = 0, j(0) = 0) reaction and its isotopic variants HD and D-2 are studied using time-dependent wave packet method in the collision energy range of 0.01-1.0 eV. Dynamics properties such as reaction probability, differential cross section, and integral cross section are studied at state-to-state level of theory. Present values are compared with available theoretical and experimental results. The results indicate that the integral cross sections of N(D-2) + D-2 reaction are in general good agreement with the experimental data at collision energy below 0.15 eV. The rotational state-resolved integral cross sections of N(D-2) + H-2/HD/D-2 reactions are compared with experimental values for the first time, with the obtained values being in good agreement with the experimental data.