Thermal Rate Constants of the N(4S)+O2(X3Σg-) → NO(X2II) +O(3P) Reaction on the 2A’ Potential Energy Surface
HE Jian-Feng1, CHEN Feng2, LI Jing3
1Department of Physics, School of Science, Beijing Institute of Technology, Beijing 100081
2Department of Chemistry, Kansas State University, Manhattan, KS 66506, USA
3Key Laboratory for Supermolecular Structure and Materials of Ministry of Education, Jilin University, Changchun 130012
Thermal Rate Constants of the N(4S)+O2(X3Σg-) → NO(X2II) +O(3P) Reaction on the 2A’ Potential Energy Surface
HE Jian-Feng1;CHEN Feng2;LI Jing3
1Department of Physics, School of Science, Beijing Institute of Technology, Beijing 100081
2Department of Chemistry, Kansas State University, Manhattan, KS 66506, USA
3Key Laboratory for Supermolecular Structure and Materials of Ministry of Education, Jilin University, Changchun 130012
Abstract： A quasiclassical trajectory study with the sixth-order explicit symplectic algorithm for the N(4S)+O2(X3Σg-) → NO(X2II) +O(3P) reaction has been reported by employing a new ground potential energy surface. We have discussed the influence of the relative translational energy, the vibrational and rotational levels of O2 molecules on the total reaction cross section. Thermal rate constants at temperatures 300, 600, and 1000K determined in this work for the reaction are 4.4×107, 1.8×1010, and 3.1 1011cm3mol-1s-1, respectively. It is found that they are in better agreement with the experimental data than previous theoretical values.
(Classical theories of reactions and/or energy transfer)
引用本文:
HE Jian-Feng;CHEN Feng;LI Jing. Thermal Rate Constants of the N(4S)+O2(X3Σg-) → NO(X2II) +O(3P) Reaction on the 2A’ Potential Energy Surface[J]. 中国物理快报, 2006, 23(4): 828-831.
HE Jian-Feng, CHEN Feng, LI Jing. Thermal Rate Constants of the N(4S)+O2(X3Σg-) → NO(X2II) +O(3P) Reaction on the 2A’ Potential Energy Surface. Chin. Phys. Lett., 2006, 23(4): 828-831.
2006, Vol. 23 
