Calculation of State-Resolved Cross Sections for the N2(X¹ Σg+)+O(³P) System.

Theoretical study of N2(X¹ Σg+)+O(³P) system is conducted in this work. The cross sections and rates for N2 + O → NO + N exchange and N2 + O → 2N + O dissociation reactions are calculated by Quasi-classical trajectory (QCT) method based on the 3A" ab-initio potential energy surface by Gamallo et al. [J. Chem. Phys. 119, 2545 (2003)]. The thermal rates are calculated up to 20,000 K and cross sections are considered for energy up to 23 eV. The calculated results show the vibrational favoring of reaction cross sections and the reaction mechanism switches from exchange reaction to dissociation reaction at dissociation limit. In addition, it is found small quantum transitions are favored for the internal-translational energy exchange by the study of state-resolved inelastic collision cross sections. [ABSTRACT FROM AUTHOR]