Time-dependent quantum dynamics study of the Cl plus HD reaction

The dynamics of the Cl + HD reaction has been studied by means of time-depe ndent quantum wave packet calculations on the G3 and BW2 potential energy s urfaces. Initial state-specific total reaction probabilities and integral c ross sections are calculated, and the thermal rate constant is obtained. Th e good agreement was shown in the comparison of our integral cross sections with other quantum mechanics calculations on the same PES. The thermal rat e constants on the G3 surface are close to the experiment findings. In the case of neglect of spin-orbit coupling in the ab initio calculations of the BW2 surface, the thermal rate constants on the surface are somewhat higher than the experimental measurement. When the spin-orbit coupling is taken i nto account, the thermal rate constants on the BW2 surface are close to the experiment as well.