A comparison of the quantum state-specific efficiency of N + N2 reaction computed on different potential energy surfaces.
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.
Rampino
Sergio
S
Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy.
Skouteris
Dimitris
D
Laganà
Antonio
A
Garcia
Ernesto
E
Saracibar
Amaia
A