Quantum-classical wave packet calculations for the O(1D) + N2O → NO + NO/N2 + O2 reaction

Mixed quantum-classical calculations have been carried out for the O(1D) + N2O reaction with an emphasis on the effect of the relative translational energy as well as initial vibrational state of N2O on the NO + NO/N2 + O2 product branching. The calculations were done within a planar constraint using a five-dimensional analytical potential energy surface previously developed by our group. Three vibrational coordinates in the N2O molecule were treated with a quantum wave packet technique while other two degrees of freedom, translational and angular motions of O(1D) with respect to N2O, were described with classical mechanics. We have found that the initial orientation angle significantly affects the NO + NO/N2 + O2 product branching similar to our previous classical trajectory result using the same potential surface. It has been also found that the branching ratio decreases as the translational energy increases except for a low energy region. Excitation of the initial vibrational state of the N2O reactant does not largely affect the reaction dynamics.