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The semirigid vibrating rotor target model for atom-polyatom reaction: Application to F+CH2D2 -> CH2D/CHD2+DF/HF
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
2004-06-01
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
关键词[WOS]FLUORINE-ATOMS ; ENERGY DISPOSAL ; SCATTERING ; DYNAMICS ; DISTRIBUTIONS ; ABSTRACTION ; KINETICS ; RATES ; CF3H
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.
语种英语
WOS记录号WOS:000222521100019
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被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139329
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Yao, L,Han, KL,Song, HS,&Zhang, JZH.(2004).The semirigid vibrating rotor target model for atom-polyatom reaction: Application to F+CH2D2 -> CH2D/CHD2+DF/HF.CHINESE JOURNAL OF CHEMICAL PHYSICS,17(3),339-345.
MLA Yao, L,et al."The semirigid vibrating rotor target model for atom-polyatom reaction: Application to F+CH2D2 -> CH2D/CHD2+DF/HF".CHINESE JOURNAL OF CHEMICAL PHYSICS 17.3(2004):339-345.
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