Effect of reagent vibrational excitation and isotope substitution on the stereo-dynamics of the Ba + HF → BaF + H reaction

doi:10.1088/1674-1056/20/4/043402

中国物理B ›› 2011, Vol. 20 ›› Issue (4): 43402-043402.doi: 10.1088/1674-1056/20/4/043402

Effect of reagent vibrational excitation and isotope substitution on the stereo-dynamics of the Ba + HF → BaF + H reaction

赵娟, 罗一

School of Pharmaceutical Science and Technology, Dalian University of Technology, Dalian 116024, China

收稿日期:2010-10-26 修回日期:2011-01-04 出版日期:2011-04-15 发布日期:2011-04-15

Effect of reagent vibrational excitation and isotope substitution on the stereo-dynamics of the Ba + HF → BaF + H reaction

Zhao Juan(赵娟)^† and Luo Yi(罗一)

School of Pharmaceutical Science and Technology, Dalian University of Technology, Dalian 116024, China

Received:2010-10-26 Revised:2011-01-04 Online:2011-04-15 Published:2011-04-15

摘要/Abstract

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.

关键词: quasi-classical trajectory method, London--Eyring--Polanyi--Sato potential energy surface, vibrational excitation of the reagent, isotope substitution

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.

Key words: quasi-classical trajectory method, London–Eyring–Polanyi–Sato potential energy surface, vibrational excitation of the reagent, isotope substitution

中图分类号: (Chemical reactions)

34.50.Lf

82.20.-w (Chemical kinetics and dynamics) 82.20.Pm (Rate constants, reaction cross sections, and activation energies)

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.

Zhao Juan(赵娟) and Luo Yi(罗一) . Effect of reagent vibrational excitation and isotope substitution on the stereo-dynamics of the Ba + HF → BaF + H reaction[J]. Chin. Phys. B, 2011, 20(4): 43402-043402.

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Effect of reagent vibrational excitation and isotope substitution on the stereo-dynamics of the Ba + HF → BaF + H reaction

Effect of reagent vibrational excitation and isotope substitution on the stereo-dynamics of the Ba + HF → BaF + H reaction

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