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题名: State-to-state quantum dynamics of the F+HCl (v(i)=0, j(i)=0) -> HF(v(f), j(f))+Cl reaction on the ground state potential energy surface
作者: Li, Anyang1;  Guo, Hua1;  Sun, Zhigang2, 3;  Klos, Jacek4;  Alexander, Millard H.4, 5
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2013
DOI: 10.1039/c3cp51870a
卷: 15, 期:37, 页:15347-15355
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 state-to-state reaction dynamics of the title reaction is investigated on the ground electronic state potential energy surface using two quantum dynamical methods. The results obtained using the Chebyshev real wave packet method are in excellent agreement with those obtained using the time-independent method, except at low translational energies. It is shown that this exothermic hydrogen abstraction reaction is direct, resulting in a strong back-scattered bias in the product angular distribution. The HF product is highly excited internally. Agreement with available experimental data is only qualitative. We discuss several possible causes of disagreement with experiment.
关键词[WOS]: DEUTERIUM-ISOTOPE VARIANTS ;  WAVE-PACKET ;  CHEMICAL-REACTIONS ;  BIMOLECULAR REACTIONS ;  SCATTERING ;  ATOMS ;  ENHANCEMENT ;  RESONANCE ;  MOLECULE ;  COMPLEX
语种: 英语
WOS记录号: WOS:000323727800011
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137577
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.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
4.Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA
5.Univ Maryland, Inst Phys Sci & Technol, College Pk, MD 20742 USA

Recommended Citation:
Li, Anyang,Guo, Hua,Sun, Zhigang,et al. State-to-state quantum dynamics of the F+HCl (v(i)=0, j(i)=0) -> HF(v(f), j(f))+Cl reaction on the ground state potential energy surface[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2013,15(37):15347-15355.
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