| Theoretical Study on Mechanism of Reaction of OH with HO2NO2 |
| |
| 作者姓名： | 田燕 何天敬 何力 刘凡镇 陈东明 |
| |
| 作者单位： | 中国科学技术大学化学物理系，合肥230026；安徽农业大学理学院，合肥230036,中国科学技术大学化学物理系，合肥230026,中国科学技术大学电子科学与技术系，合肥230026,中国科学技术大学化学物理系，合肥230026,中国科学技术大学化学物理系，合肥230026 |
| |
| 摘 要： | 运用密度泛函的B3LYP方法及CBS-QB3方法对HO2NO2(过氧硝酸，PNA)与OH自由基的反应进行了理论研究. 结果表明， 在计算所得的势能面曲线上存在五个产物通道，分别为H2O+NO2+O2、HOOH+NO3、NO2+HO3H、HO2+HONO2和HO2+HOONO. 对这五个通道分别进行了详细的研究，其中最主要的反应通道为：PNA+OH!M1!TS1!H2O+NO2+O2. 采用了一个准平衡近似的方法并运用CBS-QB3基础上的能量计算得到了300K下此反应路径的速率常数值为1.13 ￡10-1
|
| 关 键 词： | 反应，过氧硝酸，从头算，速率常数 |
| 收稿时间： | 2007/1/24 0:00:00 |
| 修稿时间： | 2007/3/14 0:00:00 |
Theoretical Study on Mechanism of Reaction of OH with HO2NO2 |
| |
| ?Yan Tian,Tian-jing He,Li He,Fan-chen Liu and Dong-ming Chen.Theoretical Study on Mechanism of Reaction of OH with HO2NO2[J].Chinese Journal of Chemical Physics,2008,21(1):32-38. |
| |
| Authors: | ?Yan Tian Tian-jing He Li He Fan-chen Liu and Dong-ming Chen |
| |
| Institution: | Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China; School of Science, Anhui Agricultural University, Hefei 230036, China,Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China,Department of Electronic Science and Technology, University of Science and Technology of China, Hefei 230026, China,Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China,Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China |
| |
| Abstract: | |
| |
| Keywords: | Reaction Peroxynitric acid ab initio calculation Rate constant |
|
| 点击此处可从《化学物理学报》浏览原始摘要信息 |
| 点击此处可从《化学物理学报》下载免费的PDF全文 |
|
