A comparison of the quantum state-specific efficiency of N + N2 reaction computed on different potential energy surfaces

Abstract

State-to-state exact quantum probabilities of the N + N₂ exchange reaction have been calculated on the recently proposed L4 potential energy surface fitted to high level ab initio points using full-dimensional time-independent quantum techniques. Thermal rate coefficient values calculated on L4 were found not to differ from those calculated on a previously proposed potential energy surface. On the contrary, state-specific reaction probabilities calculated on the two surfaces are shown to differ significantly. Arguments for attributing the difference to specific features of the considered potential energy surfaces are provided.