The shape of the potential energy surface and the thermal rate coefficients of the N + N2 reaction.
Full-dimensional quantum time-dependent calculations of the detailed probabilities of the N + N2 reaction have been performed on different potential energy surfaces, initial quantum states, and total angular momentum quantum numbers. The calculations allowed a rationalization of the effect of both moving the saddle to reaction out of collinearity and lowering its height. On some of these surfaces, more extended studies of the reactive dynamics of the system were performed. On one of them also, thermal rate coefficients were computed using J = 0 quantum probabilities and the J-shift model after testing the applicability of such a model against centrifugal sudden results. A comparison of the calculated thermal rate coefficients with theoretical and experimental data available from the literature is also made, and possible effects of inserting an intermediate well at the top of the saddle are argued.
Garcia
E
E
Departamento de Quimica Fisica, Universidad del Pais Vasco, Vitoria, Spain.
Saracibar
A
A
Laganà
A
A
Skouteris
D
D