| Quasiclassical trajectory study of the reaction NH(X~3∑~-)+H→N(~4S)+H_2 |
| |
| 引用本文： | 徐立进,王学斌,严继民,孔繁敖.Quasiclassical trajectory study of the reaction NH(X~3∑~-)+H→N(~4S)+H_2[J].中国化学,1998,16(4):336-345. |
| |
| 作者姓名： | 徐立进 王学斌 严继民 孔繁敖 |
| |
| 作者单位： | State Key Laboratory of Molecular Reaction Dynamics，Institute of Chemistry，Chinese Academy of Sciences，Beijing 100080，China，State Key Laboratory of Molecular Reaction Dynamics，Institute of Chemistry，Chinese Academy of Sciences，Beijing 100080，China，State Key Laboratory of Molecular Reaction Dynamics，Institute of Chemistry，Chinese Academy of Sciences，Beijing 100080，China，State Key Laboratory of Molecular Reaction Dynamics，Institute of Chemistry，Chinese Academy of Sciences，Beijing 100080，China |
| |
| 基金项目： | Project supported by the Foundation of State Key Laboratory of Molecular Reaction Dynamics of China |
| |
| 摘 要： | The dynamics of the NH + H→N+H2 reaction has been investigated by means of the 3D quasiclassical trajectory approach by using the LEPS potential energy surface.The calculated rate coefficient is in good agreement with the experimental value.The reaction was found to occur via a direct channel.The product H2 has a cold excitation of rotational state,but has a reverse distribution of the vibrational state with a peak at v=1.Based on the potential energy surface and the trajectory analysis,the reaction mechanism has been explained successfully.
|
Quasiclassical trajectory study of the reaction NH(X3Σ−) + H → N(4S) + H2 |
| |
| XU,Li-Jin WANG,Xue-BinYAN,Ji-Min KONG,Fan-AoState Key Laboratory of Molecular Reaction Dynamics.Quasiclassical trajectory study of the reaction NH(X3Σ−) + H → N(4S) + H2[J].Chinese Journal of Chemistry,1998,16(4):336-345. |
| |
| Authors: | XU Li-Jin WANG Xue-BinYAN Ji-Min KONG Fan-AoState Key Laboratory of Molecular Reaction Dynamics |
| |
| Institution: | XU,Li-Jin WANG,Xue-BinYAN,Ji-Min KONG,Fan-AoState Key Laboratory of Molecular Reaction Dynamics,Institute of Chemistry,Chinese Academy of Sciences,Beijing 100080,China |
| |
| Abstract: | The dynamics of the NH + H → N + H2 reaction has been investigated by means of the 3D quasiclassical trajectory approach by using the LEPS potential energy surface. The calculated rate coefficient is in good agreement with the experimental value. The reaction was found to occur via a direct channel. The product H2 has a cold excitation of rotational state, but has a reverse distribution of the vibrational state with a peak at v=l. Based on the potential energy surface and the trajectory analysis, the reaction mechanism has been explained successfully. |
| |
| Keywords: | NH + H reaction quasiclassical trajectory potential energy surface direct channel |
| 本文献已被 CNKI 等数据库收录！ |
