Cross-sections for O2 + N system using the QCT method

Abstract

Collision Induced Exchange cross-sections for the Zeldovich reaction N2+O⇌NO+N for high energy atom-molecular collisions are calculated using the Quasi-Classical Trajectory method. The dynamical study of O2+N collision is conducted using the 2A′ and 4A′ NO2 PESs reported Sayos et al. Cross-sections for the reverse exchange reaction involving NO + O collisions are also calculated and reported. In addition to these exchange reactions, Collision Induced Dissociation cross-sections for dissociation of molecules are also published. Overall, a cross-section database for four important atom-molecule reactions of the air chemistry is provided as supplementary material with this paper.