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The Semirigid Vibrating Rotor Target Model for Atom-polyatom Reaction:Application to F+CH2D2 →CH2D/CHD2+DF/HF
Yao Li,Han Keli*,Song Heshan,Zhang J. Z. H.
Author NameAffiliationE-mail
Yao Li Department of PhysicsDalian University of TechnologyDalian 116023 Center for Computational Chemistry and State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023  
Han Keli* Center for Computational Chemistry and State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023 klhan@ms.dicp.ac.cn 
Song Heshan Department of PhysicsDalian University of TechnologyDalian 116023  
Zhang J. Z. H. Department of ChemistryNew York UniversityNew YorkNew York 10003  
Abstract:
The semirigid vibrating rotor target(SVRT)model is applied for the reaction F+CH2D2→CH2D/CHD2+DF/HF. The time-dependent wave packet approach is also used in the calculation. Reaction probabilities,crosssections,and rate constants are calculated for the title reaction from the ground state of the reagent on the modified J1(MJ1)potential energy surface(PES)for both channels. Numerical calculation shows the oscillatory structures in the energy dependence of the calculated reaction probability. Those structures are generally associated with broad dynamical resonances. They are smooth in the energy dependence of integral cross-sections due to summation over partial waves. The calculated rate constants are in good agreement with the experimental measurement.
Key words:  SVRT model,TDWP method,Cross-section,Rate constant,MJ1 PES
FundProject:
将SVRT模型应用到单原子多原子反应F+CH2D2→CH2D/CHD2+DF/HF中
姚丽,韩克利*,宋鹤山,张增辉
摘要:
由于含时波包方法具有经典的直观又不乏量子力学的准确,选择含时波包方法来处理F+CH2D2→CH2D/ CHD2+DF/HF反应. 把半刚性振转子(SVRT)模型应用到该反应体系中,研究了两个通道中该反应从基态反应物开始在修正过的J1(MJ1)势能面上计算出来了反应几率、积分截面、速率常数. 反应几率随能量变化的图的数值结果给出了振荡结构,这些振荡结构是可以和动力学振荡联系起来的. 而这些振荡结构在积分截面随着能量变化的图中就被反应几率求和后的平均结果所掩盖了. 速率常数和实验结果的比较也得到了较好的结果.
关键词:  SVRT模型  TDWP方法  反应几率  速率常数  积分截面  MJ1势能面
DOI:10.1088/1674-0068/17/3/339-345
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