A quantum wave packet dynamics study of the N(2D)+H2 reaction

We report a dynamics study of the reaction N(D-2) + H-2 (nu=0, j=0-5) -> NH + H using the time-dependent quantum wave packet method and a recently reported single-sheeted double many-body expansion potential energy surface for NH2(1(2)A) which has been modeled from accurate ab initio multireference configuration-interaction calculations. The calculated probabilities for (nu=0, j=0-5) are shown to display resonance structures, a feature also visible to some extent in the calculated total cross sections for (nu=0, j=0). A comparison between the calculated centrifugal-sudden and coupled-channel reaction probabilities validate the former approximation for the title system. Rate constants calculated using a uniform J-shifting scheme and averaged over a Boltzmann distribution of rotational states are shown to be in good agreement with the available experimental values. Comparisons with other theoretical results are also made.