| CHF_2Br与激发态氧原子O(~1D)的反应机理研究 |
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| 引用本文： | 王丽,赵媛,田利敏.CHF_2Br与激发态氧原子O(~1D)的反应机理研究[J].化学研究,2010,21(2):46-48,57. |
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| 作者姓名： | 王丽 赵媛 田利敏 |
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| 作者单位： | 河南大学,化学化工学院,河南,开封,475004 |
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| 摘 要： | 利用密度泛函理论(DFT)研究了CHF2Br与O(1D)的反应机理.首先在B3LYP/6-311+G(d)水平上优化了各驻点的几何结构,并通过频率分析加以确认;然后利用内稟反应坐标理论,以相同的方法计算了反应的最小能量途径,进而确认了过渡态所连接的反应物和产物;最后在B3LYP/aug-cc-pvtz水平上对所有驻点的能量进行了校正.
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| 关 键 词： | 密度泛函理论 CHF2Br O（^1D） 反应机理 |
Study on the Reaction Mechanism of CHF2Br with Excited Oxygen(1D) |
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| WANG Li,ZHAO Yuan,TIAN Li-min.Study on the Reaction Mechanism of CHF2Br with Excited Oxygen(1D)[J].Chemical Research,2010,21(2):46-48,57. |
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| Authors: | WANG Li ZHAO Yuan TIAN Li-min |
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| Institution: | (College of Chemistry and Chemical Engineering, Henan University, Kaifeng 475004, Henan, China) |
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| Abstract: | The reaction mechanism of CHF2 Br with O（1D） is studied by using density functional theory. All the stationary points are calculated at B3LYP/6-311 ＋G（d） level and verified by conducting frequency analysis. Harmonic vibrational frequencies are also calculated at the same level to verify the transition states. Moreover, the energies at all the stationary points are cor- rected at B3LYP/aug-cc-pvtz level. |
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| Keywords: | CHF2Br O(1D) |
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