A theoretical kinetic and classical dynamic investigation of CN plus OH and CN plus OD reactions on an interpolated potential energy surface

In the current work, kinetic and dynamic parameters in reactive and non-reactive collisions between CN and OH radicals were investigated upon an interpolated potential energy surface using MP2/6-311G++(d,p) ab-initio method. The total and individual reaction probabilities and cross-sections for all reactions were obtained and applied to calculate the rate constant and rate expression. In non-reactive trajectories, the effect of the impact parameter and relative translational energy of particles on the deflection angle was also studied. To investigate the kinetic isotopic effect, the deuterium was used instead of hydrogen atom to illustrate the effect of mass of attacking radical and target molecules on physical observables including reaction probability and cross-section. (c) 2022 Sharif University of Technology. All rights reserved.