Experimental and theoretical differential cross sections for the N(2D) + H2 reaction.
In this paper, we report a combined experimental and theoretical study on the dynamics of the N(2D) + H2 insertion reaction at a collision energy of 15.9 kJ mol(-1). Product angular and velocity distributions have been obtained in crossed beam experiments and simulated by using the results of quantum mechanical (QM) scattering calculations on the accurate ab initio potential energy surface (PES) of Pederson et al. (J. Chem. Phys. 1999, 110, 9091). Since the QM calculations indicate that there is a significant coupling between the product angular and translational energy distributions, such a coupling has been explicitly included in the simulation of the experimental results. The very good agreement between experiment and QM calculations sustains the accuracy of the NH2 ab initio ground state PES. We also take the opportunity to compare the accurate QM differential cross sections with those obtained by two approximate methods, namely, the widely used quasiclassical trajectory calculations and a rigorous statistical method based on the coupled-channel theory.
Balucani
Nadia
N
Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy.
Casavecchia
Piergiorgio
P
Bañares
Luis
L
Aoiz
F Javier
FJ
Gonzalez-Lezana
Tomás
T
Honvault
Pascal
P
Launay
Jean-Michel
JM