Quasiclassical Trajectory Study of Atom-Exchange and Vibrational Relaxation Processes in Collisions of Atomic and Molecular Nitrogen

Abstract

Quasiclassical trajectories have been integrated to study the exchange reaction of molecular nitrogen in collisions with atomic nitrogen for temperatures over the range of 1273 < or = T (K) < or = 10,000. A recently proposed potential energy surface for the ground A'' quartet state of the system has been employed. If compared to previous theoretical studies, the results of the present work show a higher reactivity due to a lower barrier, with a study of the effect of this height in the thermal rate constant being also performed. Vibrational energy transfer via chemical reaction and/or inelastic collisions are also studied.