The QCT calculation of the rate constants for the N(4S)+O2(X3Σg−) →NO(X2Π)+O(3P) reaction

A quasi-classical trajectory (QCT) calculation with the fourth-order explicit symplectic algorithm for the N(4S) + O2(X3Σg−) → NO(X2Π) + O(3P) reaction has been performed by employing the ground and first-excited potential energy surfaces (PESs). Since the translational temperature considered is up to 5000 K, the larger relative translational energy and the higher vibrational and rotational level of O2 molecule have been taken into account. The affect of the relative translational energy, the vibrational and rotational level of O2 molecule in the reaction cross-sections of the ground and first-excited PESs has been discussed in a extensive range. And we exhibit the dependence of microscopic rate constants on the vibrational and rotational level of O2 molecule at T = 4000 K. The thermal rate constants at the translational temperature betweem 300 and 5000 K have been evaluated and the corresponding Arrhenius curve has been fitted for reaction (1). It is found by comparison that the thermal rate constants determined in this work have a better agreement with the experimental data and provide a more valid theoretical reference.