.Chemical Physics Letters 300 1999 27–32 Quantum wavepacket calculation for the ion molecule reaction

The TD quantum wavepacket method has been applied to study the dynamics of ion molecule reaction of Nq q H on2 . qthe WSS Wilhelmsson, Siegbahn and Schinke potential energy surface. Total reaction probabilities for the N q H 2 reaction are calculated as a function of translational energy for a number of rotational states of H. The reaction probability2 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. q 1999 Elsevier Science B.V. All rights reserved. 1