Quasi-Classical Trajectory Study of the Scalar Properties of the Reaction N(<sup>4</sup>S)+H<sub>2</sub>(<i>v</i>=0,1,2,3;<i> j</i>=0)→NH+H

Abstract

Quasi-classical trajectory dynamical calculations of the title reactions have been performed on an accurate NH2 potential energy surface [Poveda LA, Varandas AJC, Phys Chem Chem Phys 7:2867,2005] over the collision energy range of 25-80 kcal mol-1. The reaction cross sections, variation of internuclear distances of N-Ha, N-Hb and Ha-Hb, and the reaction rate constants are reported for various initial vibrational and rotational states of H2 (v=0-3; j=0) molecules. The reaction cross section in the ground vibrational state of H2 and the rate constant over the thermal distribution of initial vibrational states of H2 are compared with other theoretical results and existing experimental results in the literature, showing good agreement.