A quasiclassical trajectory study for the N(4S)+O2(X 3Sigmag-)-->NO(X 2Pi)+O(3P) reaction on the new 2A' and 4A' potential-energy surfaces.
A quasiclassical trajectory study with the sixth-order explicit symplectic algorithm of the N(4S)+O2(X 3Sigmag-)-->NO(X 2Pi)+O(3P) atmospheric reaction has been performed by employing the new 2A' and 4A' potential-energy surfaces reported by Sayos et al. [J. Chem. Phys. 117, 670 (2002)]. For the translational temperature considered up to 10,000 K, the larger relative translational energy and the higher rovibrational levels of O2 molecule with respect to the previous works have been taken into account, and a clearer database about the character of the total reaction cross section has been presented in this work. The dependence of microscopic rate constants on the vibrational level of O2 molecule at T=3000, 5000, and 10,000 K has been exhibited, and we can see that the values of log10 k(T,v,J) vary almost linearly with the vibrational level of O2 molecule. The thermal rate constants at the translational temperature between 300 and 10,000 K have been evaluated and compared with the experimental and previous theoretical results. It is found that the thermal rate constants determined in this work have a better agreement with the experimental data and can provide a more valid theoretical reference at the translational temperature considered for the title reaction.
He
Jianfeng
J
Department of Physics, School of Science, Beijing Institute of Technology, Beijing 100081, People's Republic of China. hjf1919@yahoo.com.cn
Chen
Feng
F
Li
Jing
J