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

作　　者：赵娟 罗一 

机构地区：[1]School of Pharmaceutical Science and Technology,Dalian University of Technology

出　　处：《Chinese Physics B》2011年第4期295-300,共6页中国物理B（英文版）

摘　　要：Based on an extended London-Eyring-Polanyi-Sato （LEPS） potential energy surface （PES）, the Ba q-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 q- HF --＊ BaF q- 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.Based on an extended London-Eyring-Polanyi-Sato （LEPS） potential energy surface （PES）, the Ba q-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 q- HF --＊ BaF q- 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 

分 类 号：O561[理学—原子与分子物理]