| Thermal Rate Constants of the N（^4S）＋O2（X^3∑g^-） → NO（X^2Ⅱ） ＋O（^3P） Reaction on the ^2A′ Potential Energy Surface |
| |
| 作者姓名： | 何建锋 陈枫 李静 |
| |
| 作者单位： | [1]Department of Physics, School of Science, Beijing Institute of Technology, Beijing 100081 [2]Department of Chemistry, Kansas State University, Manhattan, KS 66506, USA [3]Key Laboratory for Supermolecular Structure and Materials of Ministry of Education, Jilin University, Changchun 130012 |
| |
| 基金项目： | Email： hjf1919@yahoo.com.cn. |
| |
| 摘 要： | A quasiclassical trajectory study with the sixth-order explicit symplectic algorithm for the N（^4S）＋O2（X^3∑g^-） → NO（X^2Ⅱ） ＋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 1000 K determined in this work for the reaction are 4.4 × 10^7, 1.8 × 10^10, and 3.1 × 10^11 cm^3mol^-1s^-1, respectively. It is found that they are in better agreement with the experimental data than previous theoretical values.
|
| 关 键 词： | 热率常数 位势能量表面 类经典轨迹 转换能量 分子物理学 |
| 收稿时间： | 2006-01-02 |
| 修稿时间： | 2006-01-02 |
| 本文献已被 维普 等数据库收录！ |
|
