| Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H（2S） ＋ CH（X2∏; v=o,j= 1）→ C（1D）＋H2（X1∑g＋） |
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| 作者姓名： | 王允辉 肖传云 邓开明 陆瑞锋 |
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| 作者单位： | Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China （Grant No. 11004107） and the Scientific Research Innovation Projects of Jiangsu Province for University Graduate Students, China （Grant No. CXZZ 13 _0201）. |
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| 摘 要： | ![]()
The isotope effect on the stereodynamic properties in the title reaction is investigated by a quasi-classical trajectory （QCT） method on the 11At potential energy surface at a collision energy of 23.06 kcal/mol. The angular distributions P（φr ）, P（θr）, P（θr, φr）, and the polarization-dependent generalized differential cross sections are calculated, which demonstrate the observable influences on the rotational polarization of the product by the isotopic substitution of H with D.
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| 关 键 词： | 同位素效应 准经典轨线 立体化学 反应 碰撞能量 广义差分 偏振相关 势能面 |
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