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Published on: July 19, 2019
A comparison of the quantum state-specific efficiency of N + N2 reaction computed on different potential energy
Sergio Rampino1, Dimitris Skouteris, Antonio Laganà
1Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy.
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.
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