| 氟、氯原子与甲烷反应的从头算直接动力学研究 |
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| 引用本文： | 汪晓敏,晁瑞青.氟、氯原子与甲烷反应的从头算直接动力学研究[J].郑州大学学报(自然科学版),2012(2):85-88. |
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| 作者姓名： | 汪晓敏 晁瑞青 |
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| 作者单位： | 郑州大学化学系,河南郑州450001 |
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| 基金项目： | 国家自然科学基金资助项目,编号21001095. |
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| 摘 要： | 用MP2方法对F、Cl原子与CH4的反应进行了研究.反应物、产物和过渡态的几何优化和振动分析在MP2/6-311＋G（d,p）水平下进行,反应路径的势能分析在CCSD（T）/6-311＋G（3df,2p）水平上对MP2/6-311＋G（d,p）优化的几何结构进行单点能校正.用传统过渡态理论和正则变分过渡态理论,并考虑小曲率隧道效应计算了正向反应的速率常数.
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| 关 键 词： | 氟 氯 甲烷 从头算 直接动力学 |
Direct Ab initio Dynamics Study on the Reaction of F, CI Atoms with CH4 |
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| WANG Xiao-min,CHAO Rui-qing.Direct Ab initio Dynamics Study on the Reaction of F, CI Atoms with CH4[J].Journal of Zhengzhou University (Natural Science),2012(2):85-88. |
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| Authors: | WANG Xiao-min CHAO Rui-qing |
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| Institution: | (Department of Chemistry, Zhengzhou University, Zhengzhou 450001, China) |
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| Abstract: | The reactions of F, CI atoms with CH4 were studied using MP2 method . Geometry optimiza- tions and frequency analysis of reactants, products and transition states were preformed at the MP2/6-311 ＋ G（d,p） levels. The energy profiles along the reaction path were refined by the CCSD（T）/6-311 ＋ G （ 3 df, 2p） single point energy calculations at the MP2/6-311 ＋ G （ d, p） optimized stationary points. The forward rate constants were calculated by the conventional transition state theory and canonical variational transition state theory together with small-curvature tunneling correction. |
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| Keywords: | F C1 CH4 Ab initio direct dynamics |
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