Quantum calculations of the rate constant for the O(3P) plus HCl reaction on new ab initio 3A" and 3A′ surfaces

We report the thermal rate constant of the O(P-3)+HCl-->OH+Cl reaction calculated from 200 to 3200 K, using new fits to extensive ab initio calculations [B. Ramachandran and K. A. Peterson, J. Chem. Phys. 119, 9590 (2003), preceding paper]. The rate constants are obtained for both the (3)A" and (3)A' surfaces using exact quantum reactive scattering calculations for selected values of the total angular momentum and the J-shifting approximation for both the (3)A" and (3)A' surfaces. The results are compared with the ICVT/muOMT rate constants calculated by the POLYRATE program and all available experimental data. Other related high-energy reaction channels are also studied qualitatively for their contribution to the total thermal rate constant at high temperature. (C) 2003 American Institute of Physics.