|
|||||
|
|
| State(R)-state(TS)-state(P) theoretical study of H+H_2 system | |
| 作者姓名： | 沈长圣 居冠之 居泉 |
| 作者单位： | SHEN Changsheng JU Guanzhi & JU Quan1. State Key Laboratory of Coordination Chemistry，Department of Chemistry，Nanjing University，Nanjing 210093，China;2. Present address: Department of Electronic Engineering，Southeast University，Nan |
| 基金项目： | This work was supported by the National Natural Science Foundation of China (Grant No.20173027). |
| 摘 要： | The calculation of H + H2 system by symplectic quasiclassical trajectory (SQCT) shows that there are two types of collision trajectories A and B, i.e., type A trajectory passes the saddle point of transition state (TS), whereas type B trajectory does not pass the saddle point of transition state. Not all the reactants of type A trajectory are reactive, while not all of type B trajectory are nonreactive. The partition and reactivity of these two types of trajectories are affected by reactant state(R), furthermore, the types of trajectories affect the state and angle distributions of products. Not only the rudiment framework for theoretical study on state(R)-state(TS)-state(P) is established, but also the further understanding of transition state theory (TST) of Eyring is investigated in this paper. |
State(R)-state(TS)-state(P) theoretical study of H + H2 system |
|
| SHEN Changsheng,JU Guanzhi,& JU Quan. State Key Laboratory of Coordination Chemistry.State(R)-state(TS)-state(P) theoretical study of H+H_2 system[J].Science in China(Chemistry),2002,45(5). | |
| Authors: | SHEN Changsheng JU Guanzhi & JU Quan State Key Laboratory of Coordination Chemistry |
| Institution: | 1. State Key Laboratory of Coordination Chemistry, Department of Chemistry, Nanjing University, 210093,China; present address: Department of Electronic Engineering, Southeast University, Nanjing 210096, China 2. State Key Laboratory of Coordination Chemistry, Department of Chemistry, Nanjing University, 210093,China; State Key Laboratory of Crystal Material,Shandong University,Jinan 250100,China 3. Department of Chemistry, Columbia University, New York 10027, USA |
| Abstract: | The calculation of H + H2 system by symplectic quasiclassical trajectory (SQCT) shows that there are two types of collision trajectories A and B, i.e., type A trajectory passes the saddle point of transition state (TS), whereas type B trajectory does not pass the saddle point of transition state. Not all the reactants of type A trajectory are reactive, while not all of type B trajectory are nonreactive. The partition and reactivity of these two types of trajectories are affected by reactant state(R), furthermore, the types of trajectories affect the state and angle distributions of products. Not only the rudiment framework for theoretical study on state(R)-state(TS)-state(P) is established, but also the further understanding of transition state theory (TST) of Eyring is investigated in this paper. |
| Keywords: | state(R)-state(TS)-state(P) SQCT H + H2 system |
| 本文献已被 CNKI 万方数据 等数据库收录！ | |