Including tunneling into the classical cross sections and rate constants for the N(2D) + H2 (v = 0, j = 0) reaction

Abstract

The dynamics of the N(2D) + H2(v = 0, j = 0) reaction has been theoretically studied between 200 and 300 K by combining the classical trajectory method and the WKB penetration factor through the early barrier involved in this reaction. The resulting opacity functions, cross sections and rate constants are in reasonable agreement with accurate quantum wave packet results [S. Lin and H. Guo, J. Chem. Phys. 124, 031,101 (2006)] and experimental measurements [T. Suzuki et al., J. Chem. Soc., Faraday Trans, 1993, 89, 995]. Nevertheless, our treatment tends to underestimate the importance of deep tunneling, probably due to the crude linear approximation of tunneling paths employed in our study.