The three-dimensional nonadiabatic dynamics calculation of DH2+ and HD2+ systems by using the trajectory surface hopping method based on the Zhu-Nakamura theory

A theoretical investigation on the nonadiabatic processes of the full three-dimensional D++H-2 and H++D-2 reaction systems has been performed by using trajectory surface hopping (TSH) method based on the Zhu-Nakamura (ZN) theory. This ZN-TSH method refers to not only classically allowed hops but also classically forbidden hops. The potential energy surface constructed by Kamisaka is employed in the calculation. A new iterative method is proposed to yield the two-dimensional seam surface from the topography of the adiabatic potential surfaces, in which the inconvenience of directly solving the first-order partial differential equation is avoided. The cross sections of these two systems are calculated for three competing channels of the reactive charge transfer, the nonreactive charge transfer, and the reactive noncharge transfer, for ground rovibrational state of H-2 or D-2. Also, this study provides reaction probabilities of these three processes for the total angular momentum J=0 and ground initial vibrational state of H-2 or D-2. The calculated results from ZN-TSH method are in good agreement with the exact quantum calculations and the experimental measurements. (c) 2008 American Institute of Physics.