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题名: Time-Dependent Wave Packet Quantum Scattering and Quasi-Classical Trajectory Calculations of the H plus FCl(v=0,j=0) -> HF plus Cl/HCl plus F Reaction
作者: Zhao, Juan1, 2;  Miao, Xiangyang3;  Luo, Yi2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2013-11-14
DOI: 10.1021/jp4070592
卷: 117, 期:45, 页:11411-11419
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The dynamics of the title reaction are investigated using both time-dependent wave packet quantum scattering and quasi-classical trajectory (QCT) methods on adiabatic ground 1(2)A' potential energy surface (PES). Compared with the quantum results of reaction probabilities of H + FCl(J=0) -> HF + Cl/HCl + F, the QCT method is proven feasible and further employed to produce integral cross sections and rate constants. Significant resonance structures are observed in the reaction probabilities using the quantum method; however, there are some undulations in the calculated QCT integral cross sections for both product channels. A comparison between the quantum mechanical coupled-channel (CC) calculation and centrifugal sudden approximation calculation reveals the very important role of Coriolis coupling effects in the quantum calculation. Comparisons between the calculated thermal rate constants for both reactions and the previous theoretical and experimental results have been done. HCl product formation is favored over the HF product in the reactive system. Finally, the HF products are found to be mainly forward scattering, and the HCl products are mainly backward scattering.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  PRODUCT ROTATIONAL POLARIZATION ;  DEUTERIUM-ISOTOPE VARIANTS ;  THERMAL RATE CONSTANTS ;  FLUORINE-ATOMS ;  CROSS-SECTIONS ;  HYDROGEN ABSTRACTION ;  CHEMICAL-REACTIONS ;  CL+H-2 REACTION ;  STEREODYNAMICS
语种: 英语
WOS记录号: WOS:000327111400003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137875
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, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Dalian Univ Technol, Sch Pharmaceut Sci & Technol, State Key Lab Fine Chem, Dalian 116024, Peoples R China
3.Shanxi Normal Univ, Sch Phys & Informat Engn, Linfen 041004, Peoples R China

Recommended Citation:
Zhao, Juan,Miao, Xiangyang,Luo, Yi. Time-Dependent Wave Packet Quantum Scattering and Quasi-Classical Trajectory Calculations of the H plus FCl(v=0,j=0) -> HF plus Cl/HCl plus F Reaction[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2013,117(45):11411-11419.
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