Quantum wave packet study of the H+ + D2 reaction on diabatic potential energy surfaces.

The exact three-dimensional nonadiabatic quantum dynamics calculations were carried out for the title reaction by a time-dependent wave packet approach based on a newly constructed diabatic potential energy surface (Kamisaka et al. J. Chem. Phys. 2002, 116, 654). Three processes including those of reactive charge transfer, nonreactive charge transfer, and reactive noncharge transfer were investigated to determine the initial state-resolved probabilities and reactive cross sections. The results show that a large number of resonances can be observed in the calculated probabilities due to the deep well on adiabatic ground surface and the dominant process is the reactive noncharge-transfer process. Some interesting dynamical features such as v-dependent and j-dependent behaviors of the probabilities are also revealed. In addition, a good agreement has been achieved in the comparison between the calculated quantum cross sections from the ground rovibrational initial state and the experimental measurement data.