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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
Li, Anyang1; Guo, Hua1; Sun, Zhigang2,3; Klos, Jacek4; Alexander, Millard H.4,5
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2013
DOI10.1039/c3cp51870a
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
关键词[WOS]DEUTERIUM-ISOTOPE VARIANTS ; WAVE-PACKET ; CHEMICAL-REACTIONS ; BIMOLECULAR REACTIONS ; SCATTERING ; ATOMS ; ENHANCEMENT ; RESONANCE ; MOLECULE ; COMPLEX
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.
语种英语
WOS记录号WOS:000323727800011
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被引频次:11[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/321008/137626
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Li, Anyang,Guo, Hua,Sun, Zhigang,Klos, Jacek,&Alexander, Millard H..(2013).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.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,15(37),15347-15355.
MLA Li, Anyang,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".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 15.37(2013):15347-15355.
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