AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N+OH REACTION

Abstract

Using time-dependent quantum wave packet method, the total reaction probabilities and thermal rate constants (TRC) are calculated for the exoergic reaction N+OH on the 3A″ potential energy surface (Guadagnini R, Schatz GC, Walch SP, J Chem Phys102:774, 1995) under both coupled-state or centrifugal sudden (CS) approximation and Coriolis-coupled or close-coupling (CC) approach. As a result, the difference between CS and CC total reaction probabilities gets more prominent when the value of total angular momentum J increases. As for TRC, the calculated results are in excellent agreement with earlier experimental measurements.