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题名: The semirigid vibrating rotor target model for atom-polyatom reaction: Application to F+CH2D2 -> CH2D/CHD2+DF/HF
作者: Yao, L;  Han, KL;  Song, HS;  Zhang, JZH
关键词: SVRT model ;  TDWP method ;  cross-section ;  rate constant ;  MJ1 PES
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2004-06-01
卷: 17, 期:3, 页:339-345
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: 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, cross-sections, 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.
关键词[WOS]: FLUORINE-ATOMS ;  ENERGY DISPOSAL ;  SCATTERING ;  DYNAMICS ;  DISTRIBUTIONS ;  ABSTRACTION ;  KINETICS ;  RATES ;  CF3H
语种: 英语
WOS记录号: WOS:000222521100019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139329
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.NYU, Dept Chem, New York, NY 10003 USA
4.Dalian Univ Technol, Dept Phys, Dalian 116023, Peoples R China

Recommended Citation:
Yao, L,Han, KL,Song, HS,et al. The semirigid vibrating rotor target model for atom-polyatom reaction: Application to F+CH2D2 -> CH2D/CHD2+DF/HF[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2004,17(3):339-345.
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