Quantum wavepacket calculation for the ion molecule reaction N++H-2 -> NH++H

The TD quantum wavepacket method has been applied to study the dynamics of ion molecule reaction of N+ + H-2 on the WSS (Wilhelmsson, Siegbahn and Sch inke) potential energy surface. Total reaction probabilities for the N+ + H -2 reaction are calculated as a function of translational energy for a numb er of rotational states of H-2. The reaction probability from the ground st ates show numerous narrow resonances that are typically on the order of sev eral picoseconds as well as a threshold energy due to endothermicity of the reaction. (C) 1999 Elsevier Science B.V. All rights reserved.