| O（~1D）与CF_2HCl反应的理论研究 |
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| 引用本文： | 李明,申伟,唐典勇.O（~1D）与CF_2HCl反应的理论研究[J].化学学报,2003,61(8):1251-1255. |
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| 作者姓名： | 李明 申伟 唐典勇 |
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| 作者单位： | 西南师范大学化学系,重庆,400715 |
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| 基金项目： | 重庆市应用基础研究(No.2002-7473)资助项目. |
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| 摘 要： | 用量子化学密度泛函理论（DFT）和G3B3方法，对为（~1D）与CF_2HCl的反应 进行了研究，在B3LYP/6-311+G(d)，B3LYP/6-311+G(2df,2pd)和G3B3计算水平上， 优化了反应热能面上各驻点的几何结构，通过内禀反应坐标（IRC）计算和振动分 析，对反应过渡态进行了确认，并确定了反应机理。
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| 关 键 词： | 氯氟甲烷 反应机理 密度泛函理论 过渡态理论 |
| 修稿时间： | 2002年10月15 |
Theoretical Study on Reaction between O(~1D) and CF_2HCl |
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| LI,Ming SHEN,Wei TANG,Dian-Yong.Theoretical Study on Reaction between O(~1D) and CF_2HCl[J].Acta Chimica Sinica,2003,61(8):1251-1255. |
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| Authors: | LI Ming SHEN Wei TANG Dian-Yong |
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| Institution: | Department of Chemistry, Southwest China Normal University |
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| Abstract: | By means of the density functional theory (DFT) and G3B3 method, the reaction between O( 1D) and CF 2HCl was studied. The geometries for the reactants, the transition states and the products were completely optimized at the B3LYP/6-311+G(d), B3LYP/6-311+G(2df, 2pd) and G3B3 computational levels. All the transition states are verified by the vibrational analysis and the internals reaction coordinate calculations. The mechanism of the reaction is confirmed. |
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| Keywords: | CF 2HCl O( 1D) reaction mechanism DFT G3B3 |
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