Kinetics and dynamics of the H(2S) + NO(X2Π) → N(4S) + OH(X2Π) Reaction: A quasi-classical trajectory study

Abstract

A quasi-classical trajectory study of the H(2S) + NO( X2Π) → N(4S) + OH( X2Π) reaction kinetics and dynamics is reported on an accurate potential energy surface. The total integral cross sections of the reaction were calculated at the collision energy ranging from 2.00 eV to 2.80 eV. It was found that the total reaction integral cross section increases monotonically with the collision energy. Specifically at the collision energy range of 2.40–2.57 eV, our calculated results are in reasonably good agreement with the experimental data. The calculated thermal rate constants are in fairly good agreement with available experimental results. Through the trajectory analysis at the collision energy of 2.57 eV, it was found that the title reaction is dominated by the indirect trajectories (1.4 times more compared to the direct trajectories), which sheds light on the reaction dynamics of the title reaction in the high collision energy range.