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Semirigid Vibrating Rotor Target Model for the Reaction F+CD4→CD3+DF
Yao Li*,Huang Dekang,Zhong Haiyang
Author NameAffiliationE-mail
Yao Li* Department of Physics, Dalian Maritime University, Dalian 116023 yaoli@dicp.ac.cn  
Huang Dekang Department of Physics, Dalian Maritime University, Dalian 116023  
Zhong Haiyang Department of Physics, Dalian Maritime University, Dalian 116023  
Abstract:
In order to study the quantum reaction dynamics of large molecular systems, the time dependent quantum wave packet approach was used to study the F+CD4→CD3+DF reaction systems. The semirigid vibrating rotor model proposed by J.Z.H. Zhang was used on the MJ1 potential energy surface. The barrier height of the MJ1 PES was about 66 meV. In the semirigid vibrating rotor model, the fragment CD3 was fixed to in the geometry, its transition state value, because from the reactant to the transition state the C-D bond in the CD3 group almost remains constant, which can be treated as a spectator bond. The numerical calculation showed that there were oscillatory structures in the energy dependence of the calculated integral cross section. Those structures are generally associated with dynamic resonances. Cross section and rate constant were calculated based on the MJ1 PES of the ground state. These results are comparable to the results of previous calculations and reaction dynamic experiment results. At low temperature and collision energies, the tunneling effect works most remarkably in the reaction process to make the D abstraction easier. At high temperatures and collision energies, the rate constant is higher than the experimental results.
Key words:  SVRT model, Time-dependent wave packet method, Cross section, Rate constant
FundProject:
用含时波包方法将SVRT模型应用到F+CD4→CD3+DF反应中
姚丽*,黄德康,仲海洋
摘要:
为了实现量子动力学含时波包方法对多原子反应体系的研究,采用美国纽约大学张增辉教授提出的一个半刚性振转子的模型,对F+CD4反应及其同位素反应物反应在MJ1势能面上进行了含时波包动力学的研究.所用到的势能面的反应势垒66 meV.实验和理论研究表明在反应中C-D键不影响反应碰撞,它只是一个旁观者.对C-D键作为常数处理使得计算大大简化了.计算了给定初始态的这些反应的积分反应截面和速率常数.从得到的数值结果可以看出,积分截面随着碰撞能有一个很大的起伏,这一般来讲是与动力学振荡有关系.速率常数同已有的理论以及实
关键词:  SVRT模型  含时波包  反应截面  速率常数
DOI:10.1088/1674-0068/18/6/903-907
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