| Abstract
| - A theoretical investigation on the nonadiabatic processes of the D+ + H2 reaction system has been carriedout by means of exact three-dimensional nonadiabatic time-dependent wave packet calculations with anextended split operator scheme (XSOS). The diabatic potential energy surface newly constructed by Kamisakaet al. (J. Chem. Phys.2002, 116, 654) was employed in the calculations. This study provided quantum crosssections for three competing channels of the reactive charge transfer, the nonreactive charge transfer, and thereactive noncharge transfer, which contrasted markedly to many previous quantum theoretical reports on the(DH2)+ system restricted to the total angular momentum J = 0. These quantum theoretical cross sectionsderived from the ground rovibrational state of H2 show wiggling structures and an increasing trend for boththe reactive charge transfer and the nonreactive charge transfer but a decreasing trend for the reactive nonchargetransfer throughout the investigated collision energy range 1.7−2.5 eV. The results also show that the channelof the reactive noncharge transfer with the largest cross section is the dominant one. A further investigationof the v-dependent behavior of the probabilities for the three channels revealed an interesting dominant trendfor the reactive charge transfer and the nonreactive charge transfer at vibrational excitation v = 4 of H2. Inaddition, the comparison between the centrifugal sudden (CS) and exact calculations showed the importanceof the Coriolis coupling for the reactive system. The computed quantum cross sections are also comparedwith the experimental measurement results.
|
