Quantum wavepacket calculation for the ion molecule reaction N++H2→NH++H

The TD quantum wavepacket method has been applied to study the dynamics of ion molecule reaction of N+ + H2 on the WSS (Wilhelmsson, Siegbahn and Schinke) potential energy surface. Total reaction probabilities for the N+ + H2 reaction are calculated as a function of translational energy for a number of rotational states of H2. The reaction probability from the ground states show numerous narrow resonances that are typically on the order of several picoseconds as well as a threshold energy due to endothermicity of the reaction.