State-to-state quantum dynamics of the F+HCl (vi=0, ji=0) → HF(vf, jf)+Cl reaction on the ground state potential energy surface

被引：16
作者：
Li, Anyang [1 ]
Guo, Hua [1 ]
Sun, Zhigang [2 ,3 ]
Klos, Jacek [4 ]
Alexander, Millard H. [4 ,5 ]
机构：
[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
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2013年 / 15卷 / 37期
基金：
美国国家科学基金会; 中国国家自然科学基金;
关键词：
WAVE-PACKET; SCATTERING; ENHANCEMENT; RESONANCE; COMPLEX; F(P-2); ATOMS; CL+HF; F+HBR; HCL;
D O I：
10.1039/c3cp51870a
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
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.
引用
收藏
页码：15347 / 15355
页数：9
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