Quasi-classical Trajectory Calculation of the Chemical Reactions Ba+C6H5Br, m-C6H4CH3Br
Quasi-classical Trajectory Calculation of the Chemical Reactions Ba+C6H5Br, m-C6H4CH3Br
复制标题
化学反应 Ba C6H5Br、m-C6H4CH3Br 的准经典轨迹计算
DOI：
10.5012/bkcs.2012.33.2.589
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发表时间：
2012-02
影响因子：
1.7
通讯作者：
姚丽
中科院分区：
文献类型：
--
作者：
夏文文;刘永禄;仲海洋;姚丽
本文采用基于London-Eyring-Polanyi-Sato势能面的准经典轨迹方法研究了Ba + C6H5Br和Ba + m-C6H4CH3Br反应的反应动力学性质。得到了产物的振动分布、反应截面和旋转排列。当碰撞能量为1.09 eV和1.10 eV时，Ba + C6H5Br和Ba + m-C6H4CH3Br反应的振动分布峰值位于ν = 0。反应截面随碰撞能量的增加而增大，从0.6 ~ 1.5 eV不等。随着碰撞能量的增加，产物旋转排列偏离−0.5后先增大后减小，与Heavy+Light-Light体系相似。
In this paper, the reactive dynamics properties of the reactions Ba + C6H5Br and Ba + m-C6H4CH3Br were studied by means of the quasi-classical trajectory method based on the London-Eyring-Polanyi-Sato potential energy surfaces. The vibrational distributions, reaction cross sections, rotational alignments of the products BaBr all were obtained. The peak values of the vibrational distributions are located at ν = 0 for the reactions Ba + C6H5Br and Ba + m-C6H4CH3Br when the collision energies are 1.09 and 1.10 eV, respectively. The reaction cross sections increase with the increasing collision energy, which changes from 0.6 to 1.5 eV. The product rotational alignments deviate from −0.5 and firstly increase and then decrease while the collision energy is increasing, just like that of Heavy+Light-Light system.
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影响因子：
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作者：
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通讯作者：
Wenwen Xia;L. Yao;Baojiu Chen
影响因子：
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作者：
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通讯作者：
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DOI：
10.1002/bbpc.199700016
发表时间：
1997-10
期刊：
--
影响因子：
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作者：
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通讯作者：
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