Converged five-dimensional quantum calculations for OH+CO- H+CO_2

摘要

We perform five-dimensional quantum wave packet calculations of initial-state-resolved reaction probabilities for the reaction OH+CO->H+CO_2, with OH and CO initially in the rovibrational ground state, and total angular momentum J=O. In essence, the dynamics are treated exactly for all molecular degrees of freedom except the CO reactant bond for which a vibrational -averaging approximation is adopted. Comparison of reaction probabilities to those obtained in an earlier, similar study [D, H.Zhang and J.Z.H.Zhang, J.Chem. Phys.103 6512(1995)] show that the previously obtained results were not well converged, primarily because too few rotational basis functions were used in the earlier study. Reaction probabilities from calculations on an updated potential energy surface (PES)[K.S.Bradley and G.C.Schatz, J.Chem. Phys.106, 8464(1997)] do not differ significantly from those for the PES used in the rest of the calculations [K, Kudla, G.Schatz, and A.Wagner, J.Chem. Phys, 95, 1635(1991)], though there is a severe effedct on resonance structure.