The Role of Ozone Vibrational Resonances in the Isotope Exchange Reaction 16O16O + 18O → 18O16O + 16O: The Time-Dependent Picture

Abstract

We consider the time-dependent dynamics of the isotope exchange reaction in collisions between an oxygen molecule and an oxygen atom: 16O16O + 18O → 16O18O + 16O. A theoretical approach using the multiconfiguration time-dependent Hartree method was employed to model the time evolution of the reaction. Two potential surfaces available in the literature were used in the calculations, and the results obtained with the two surfaces are compared with each other as well as with results of a previous theoretical time-independent approach. A good agreement for the reaction probabilities with the previous theoretical results is found. Comparing the results obtained using two potential energy surfaces allows us to understand the role of the reef/shoulder-like feature in the minimum energy path of the reaction in the isotope exchange process. Also, it was found that the distribution of final products of the reaction is highly anisotropic, which agrees with experimental observations and, at the same time, suggests that the family of approximated statistical approaches, assuming a randomized distribution over final exit channels, is not applicable to this case.