| CH2FCF3与O(1D)反应机理的理论研究 |
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| 引用本文： | 胡武洪,申伟,李明.CH2FCF3与O(1D)反应机理的理论研究[J].化学学报,2004,62(9):854-859,M003. |
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| 作者姓名： | 胡武洪 申伟 李明 |
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| 作者单位： | 涪陵师范学院化学系,重庆涪陵,408003;涪陵师范学院化学系,重庆涪陵,408003;西南师范大学化学系,重庆,400715;西南师范大学化学系,重庆,400715 |
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| 基金项目： | 重庆市应用基础资助项目(No. 2002-7473). |
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| 摘 要： | 用量子化学密度泛函理论(DFT)和G3(MP2)B3方法，对O(1↑D)与CH2FCF3的反应进行了研究．在UB3LYP/6-31G(d)计算水平上，优化了反应势能面上各驻点的几何结构，在G3(MP2)B3水平上进行了单点计算，并利用UB3LYP/6-311 G(3df，3pd)计算的波函数进行了电荷密度分析．通过内禀坐标(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： | O(1D) CH2FCF3 反应机理 G3(MP2)B3 DFT |
Theoretical Studies of Mechanism of Reaction between O(1D) and CH2FCF3 |
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| HU,Wu Hong a SHEN,Wei a,b LI,Ming,b.Theoretical Studies of Mechanism of Reaction between O(1D) and CH2FCF3[J].Acta Chimica Sinica,2004,62(9):854-859,M003. |
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| Authors: | HU Wu Hong a SHEN Wei a b LI Ming b |
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| Abstract: | By means of the density functional theory (DFT) and the G3(MP2)B3 method, the reaction between O( 1D) and CH 2FCF 3 was studied. The geometries of the reactants, the transition states, and the products were completely optimized at the UB3LYP/6 31G(d) computational levels. The electronic densities were also computed at the UB3LYP/6 311++G(3df, 3pd) level. All the transition states were verified by the vibrational analysis and the IRC calculations. The mechanism of the reaction was confirmed. |
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| Keywords: | O( 1D) CH 2FCF 3 mechanism of reaction G3(MP2)B3 DFT |
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