| Effect of reagent vibrational excitation and isotope substitution on the stereo-dynamics of the Ba+HF→BaF+H reaction |
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| 引用本文： | 赵娟,罗一.Effect of reagent vibrational excitation and isotope substitution on the stereo-dynamics of the Ba+HF→BaF+H reaction[J].中国物理 B,2011,20(4):43402-043402. |
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| 作者姓名： | 赵娟 罗一 |
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| 作者单位： | School of Pharmaceutical Science and Technology, Dalian University of Technology, Dalian 116024, China |
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| 摘 要： | Based on an extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES), the Ba + HF reaction has been studied by the quasi-classical trajectory (QCT) method. The reaction integral cross section as a function of collision energy for the Ba + HF → BaF + H reaction is presented and the influence of isotope substitution on the differential cross sections (DCSs) and alignments of the product's rotational angular momentum have also been studied. The results suggest that the integral cross sections increase with increasing collision energy, and the vibrational excitation of the reagent has great influence on the DCS. In addition, the product's rotational polarization is very strong as a result of heavy-heavy-light (HHL) mass combination, and the distinct effect of isotope substitution on the stereodynamics is also revealed.
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| 关 键 词： | quasi-classical trajectory method London--Eyring--Polanyi--Sato potential energy surface vibrational excitation of the reagent isotope substitution |
| 收稿时间： | 2010-10-26 |
| 修稿时间： | 1/4/2011 12:00:00 AM |
Effect of reagent vibrational excitation and isotope substitution on the stereo-dynamics of the Ba + HF → BaF + H reaction |
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| Zhao Juan and Luo Yi.Effect of reagent vibrational excitation and isotope substitution on the stereo-dynamics of the Ba + HF → BaF + H reaction[J].Chinese Physics B,2011,20(4):43402-043402. |
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| Authors: | Zhao Juan and Luo Yi |
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| Institution: | School of Pharmaceutical Science and Technology, Dalian University of Technology, Dalian 116024, China |
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| Abstract: | Based on an extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES), the Ba + HF reaction has been studied by the quasi-classical trajectory (QCT) method. The reaction integral cross section as a function of collision energy for the Ba + HF → BaF + H reaction is presented and the influence of isotope substitution on the differential cross sections (DCSs) and alignments of the product's rotational angular momentum have also been studied. The results suggest that the integral cross sections increase with increasing collision energy, and the vibrational excitation of the reagent has great influence on the DCS. In addition, the product's rotational polarization is very strong as a result of heavy-heavy-light (HHL) mass combination, and the distinct effect of isotope substitution on the stereodynamics is also revealed. |
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| Keywords: | quasi-classical trajectory method London--Eyring--Polanyi--Sato potential energy surface vibrational excitation of the reagent isotope substitution |
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