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Quasi-classical Trajectory Study on the H++H2 Reaction
Hui Song,Xiu-yan Wang,Rex. T. Skodje,Xue-ming Yang*
Author NameAffiliationE-mail
Hui Song State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Xiu-yan Wang State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Rex. T. Skodje State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Xue-ming Yang* State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China xmyang@dicp.ac.cn, Tel: 0411-84379246 
Abstract:
Quasi-classical trajectory (QCT) calculations on the H++H2 reaction system were carried out on a new potential energy surface (PES). Theoretical calculations show that the angular distribution of the forward and backward products is roughly symmetric for the title reaction. The product rotational state distribution was also determined at a few collision energies. In the collision energy range from 0.124 eV to 1.424 eV, the integral cross section for this system monotonically decreases with the collision energy. A comparison with the experimental result of the ion-molecule reaction was also made, the agreement is generally good.
Key words:  Ion-molecule, Reaction dynamics, Classical trajectory calculations
FundProject:
用准经典轨迹的理论方法研究H+ +H2反应
宋辉  ,王秀岩   ,Rex. T. Skodje  ,杨学明*
摘要:
在新的势能面上,用准经典轨迹的方法对H++H2反应体系进行了动力学研究.理论计算的结果发现,这个反应体系的前向和后向的角分布基本是对称的.同时还给出了在不同碰撞能下这个反应体系的转动态的分布情况在碰撞能的从0.124到1.424 eV时,反应H++H2的积分截面是随着碰撞能的增加而逐渐降低的.而且理论计算结果与实验结果也符合的非常好.
关键词:  离子-分子反应  反应动力学  经典轨线计算
DOI:10.1360/cjcp2006.19(5).375.4
分类号: