CHEMICAL REACTIONS IN THE O(1D) + HCl SYSTEM II.
Using the accurate global potential energy surfaces for the 11A′, 11A′′, and 21A′ states reported in the previous sister Paper I, detailed quantum dynamics calculations are performed for these three adiabatic surfaces separately for J = 0 (J: total angular momentum quantum number). Overall reaction probabilities for O + HCl → OH + Cl and H + ClO, the branching ratio between the two reactions, effects of the initial rovibrational excitation, and product rovibrational distributions are evaluated in the total energy region E tot ≤ 0.9 eV. Significant contributions to the overall reaction dynamics are found from the two excited 11A′′ and 21A′ potential energy surfaces, clearly indicating the insufficiency of the dynamics only on the ground 11A′ surface. The detailed dynamics on the excited surfaces are reported in the third paper of this series.
Reaction Dynamics in Polyatomic Molecular Systems: Some Approaches for Constructing Potential Energy Surfaces and Incorporating Quantum Effects in Classical Trajectory Simulations
