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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
KeywordSvrt Model Tdwp Method Cross-section Rate Constant Mj1 Pes
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
2004-06-01
Volume17Issue:3Pages:339-345
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordFLUORINE-ATOMS ; ENERGY DISPOSAL ; SCATTERING ; DYNAMICS ; DISTRIBUTIONS ; ABSTRACTION ; KINETICS ; RATES ; CF3H
AbstractThe 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.
Language英语
WOS IDWOS:000222521100019
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139329
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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