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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
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2013
DOI10.1039/c3cp51870a
Volume15Issue:37Pages:15347-15355
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordDEUTERIUM-ISOTOPE VARIANTS ; WAVE-PACKET ; CHEMICAL-REACTIONS ; BIMOLECULAR REACTIONS ; SCATTERING ; ATOMS ; ENHANCEMENT ; RESONANCE ; MOLECULE ; COMPLEX
AbstractThe 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.
Language英语
WOS IDWOS:000323727800011
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137626
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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