Authors: Nuñez-Reyes, Dianailys; Bray, Cedric; Hickson, Kevin M.; Larregaray, Pascal; Bonnet, Laurent; Gonzalez-Lezana, Tomas


Publication date: 2020/11/07

DOI: 10.1039/d0cp03971c

Abstract: This study reports the results of an experimental and theoretical investigation of the N(D-2) + H-2 and N(D-2) + D-2 reactions at room temperature and below. On the experimental side, a supersonic flow (Laval nozzle) reactor was employed to measure rate constants for these processes at temperatures as low as 127 K. N(D-2) was produced indirectly by pulsed laser photolysis and these atoms were detected directly by pulsed laser induced fluorescence in the vacuum ultraviolet wavelength region. On the theoretical side, two different approaches were used to calculate rate constants for these reactions; a statistical quantum mechanical (SQM) method and a quasi-classical trajectory capture model including a semi-classical correction for tunneling (SC-Capture). This work is described in the context of previous studies, while the discrepancies between both experiment and theory, as well as between the theoretical results themselves are discussed.