Quasi-classical Trajectory Study of Reaction O (^3P)+HCl (v =2; j=1,6,9) →OH+Cl |
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作者姓名: | 朱通 扈国栋 张庆刚 |
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作者单位: | College of Physics and Electronics, Shandong Normal University, Jinan 250014 |
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基金项目: | Supported by the National Natural Science Foundation of China under Grants Nos 10504017 and 10474060. |
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摘 要: | The reaction O(^3P)+HCl (v=2; j= 1,6,9) → OH+Cl is theoretically studied with a quasi-classical trajectory method (QCT) on the benchmark potential energy surface of the ground 3A'' state [J. Chem. Phys. 119(2003)9550]. The QCT-calculated state-resolved rotational distributions are in good agreement with the experimental results. The rotational polarization of the product OH molecule becomes weaker as the initial HCl rotation is excited. The calculated results can be explained from the large mass factor cos2 β of the title reaction, the van der Waals well in the potential energy surface and the secondary encounters in the exit channel.
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关 键 词: | 经典轨迹 反应 盐酸 羟基 焦耳 氯 计算结果 amp |
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