Role of CO vibration in the complex-forming OH plus CO→H+CO2 reaction -: art. no. 040701

The time-dependent wave packet method has been used to compute full-dimensional, initial-state selected total reaction probabilities for OH+CO-->H+CO2, for the total angular momentum J=0. The results show a large increase in reactivity upon vibrational excitation of the CO bond. A comparison to results of an approximate model, in which the CO bond is treated diabatically, shows that the increase in reactivity with vibrational excitation is mostly due to a vibrationally inelastic energy transfer from CO to the reaction coordinate. The nonreactive CO bond does not act as a spectator in the reaction.