Quantum dynamics study of the N(2D) + H2 reaction and the effects of the potential energy surface on the propagation time

Exact quantum wavepacket and quasi-classical trajectory calculations are carried out for the title reaction. The integral and differential cross sections as well as product state distributions are calculated for a wide range of collision energies and are in good agreement with the results from previous theoretical studies. We find that small inaccuracies in the potential energy surface can have a surprising effect on the dynamics due to some details of the implementation of the real wavepacket approach in our code. Artificial large negative values of the potential in an inaccessible region in effect reduce the size of the propagation step in real time making it impossible to converge the calculation with a feasible number of iterations.