Product State-Resolved Reactive Scattering Studies of the H + Cl 2 ( v 0 = 1-3, j 0 = 0) → HCl + Cl Reaction by the Time-Dependent Wave Packet Method.

The typical hydrogen atom plus halogen molecule reaction H + Cl 2 → HCl + Cl has implications across many fields. In this paper, product state-resolved quantum dynamics calculations for the vibrationally excited reaction H + Cl 2 ( v 0 = 1-3, j 0 = 0) → HCl + Cl were conducted using the time-dependent wave packet method on a newly developed accurate potential energy surface. Numerical results indicate that the initial vibrational excitation of Cl 2 does enhance the reactivity for this early barrier reaction, although less than the enhancement of the translational energy. The calculated product vibrational state-resolved integral cross sections and rate constants reveal that the product vibrational state distribution and the initial vibrational state of Cl 2 are highly correlated. The thermal rate constant in the temperature range from 100 to 1000 K was given and is found to be in reasonable agreement with the experimental measurements.