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

We report the thermal rate constant of the O(3P)+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 A″3 and A′3 surfaces using exact quantum reactive scattering calculations for selected values of the total angular momentum and the J-shifting approximation for both the A″3 and A′3 surfaces. The results are compared with the ICVT/μOMT 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.