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| Ba原子与溴代烷烃反应产物转动取向的动力学研究 | |
| 引用本文： | 刘玉芳,孟慧艳,丛书林.Ba原子与溴代烷烃反应产物转动取向的动力学研究[J].原子与分子物理学报,2005,22(1):119-122. |
| 作者姓名： | 刘玉芳 孟慧艳 丛书林 |
| 作者单位： | 1. 大连理工大学物理系,大连,116024;河南师范大学物理与信息工程学院,新乡,453002 2. 河南师范大学物理与信息工程学院,新乡,453002 3. 大连理工大学物理系,大连,116024 |
| 基金项目： | 国家自然科学基金(29953001,29825107和10174019)资助 |
| 摘 要： | 本文应用准三体模型及扩展的LEPS势能面 (PES)、准经典轨线和CPOAM模型计算了Ba+RBr(R=CH3,C2H5,C3J7,C4H9,n-C5H11)→BaBr+R反应体系产物 BaBr的转动取向,结果表明产物BaBr的转动取向随碰撞能的增加越趋强烈,随烷基的增大而减弱. |
| 关 键 词： | LEPS势能面 准经典轨线(QCT)计算 转动取向 |
| 文章编号： | 1000-0364(2005)01-0119-04 |
| 收稿时间： | 2004/3/16 |
Dynamical study of the product's rotational alignment in the reaction Ba + RBr |
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| LIU Yu-fang.Dynamical study of the product''s rotational alignment in the reaction Ba + RBr[J].Journal of Atomic and Molecular Physics,2005,22(1):119-122. | |
| Authors: | LIU Yu-fang |
| Institution: | LIU Yu-fang~ |
| Abstract: | The quasiclassical trajectory method based on the extended LEPS potential energy surface has been employed here to calculate the products rotational alignment in the reaction Ba+RBr(R=CH3,C2H_5,C3H_7,C4H_9,n-C_5H_(11))→BaBr+R. We calculate the effect of reagent collision energy and alkyl bromides on the product BaBr rotational alignment p2(AJ^U5′·AK^U5) by CPOAM model and trajectory. The higher the collision energies are the more anisotropic is the distribution of the product rotations of the product rotational angular momentum vector. The smaller of the alkyl bromides are the more anisotropic is the distribution of the product rotations of the product rotational angular momentum vector. |
| Keywords: | LEPS potential energy surface Quasiclassical trajectory method(QCT) Rotational alignment |
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