State-to-state exact quantum probabilities of the N + N2exchange 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. © 2009 the Owner Societies.

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

Skouteris, Dimitrios;
2009

Abstract

State-to-state exact quantum probabilities of the N + N2exchange 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. © 2009 the Owner Societies.
2009
Settore CHIM/02 - Chimica Fisica
Physics and astronomy; physical and theoretical Chemistry; potential-energy surface; exchange-reaction
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11384/14919
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