Quantum dynamics study of the Cl+D-2 reaction: Time-dependent wave packet calculations

The quantum dynamics of the Cl+D-2 reaction has been studied by means of ti me-dependent quantum wave packet calculations on the G3 and BW2 potential e nergy surfaces. Initial state-specific total reaction probabilities and int egral cross sections are calculated, and the thermal rate constant is obtai ned. On the G3 surface, the effect of the reagent's rotational excitation o n the reactivity is negative, while on the BW2 surface, the rotation of rea gent has positive effect on the reactivity. Comparison of the thermal rate constants on the G3 and BW2 surfaces with experimental measurement is shown . (C) 2000 American Institute of Physics. [S0021-9606(00)00141-0].