Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H（2S） + CH（X2Π;u= 0,j= 1） → C（1D） + H2（X1Σg+）期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Quasi-classical trajectory study of the isotope effect on the stereodynamics in the reaction H（²S） + CH（X²Π;u= 0,j= 1） → C（¹D） + H₂（X¹Σ_g⁺）

作者姓名：	王允辉肖传云邓开明陆瑞锋

基金项目：	Project supported by the National Natural Science Foundation of China(Grant No.11004107);the Scientific Research Innovation Projects of Jiangsu Province for University Graduate Students,China(Grant No.CXZZ13 0201)

摘要：	The isotope effect on the stereodynamic properties in the title reaction is investigated by a quasi-classical trajectory(QCT) method on the 11A potential energy surface at a collision energy of 23.06 kcal/mol. The angular distributions P(θr),P(φr), 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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