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
文献类型：期刊论文
| 作者 | Li, Anyang1; Guo, Hua1; Sun, Zhigang2,3; Klos, Jacek4; Alexander, Millard H.4,5 |
| 刊名 | physical chemistry chemical physics
 |
| 出版日期 | 2013 |
| 卷号 | 15期号:37页码:15347-15355 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000323727800011 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/137577]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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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来源：大连化学物理研究所
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