氟、氯原子与甲烷反应的从头算直接动力学研究  

Direct Ab initio Dynamics Study on the Reaction of F,Cl Atoms with CH_4

作　　者：汪晓敏[1] 晁瑞青[1] 

机构地区：[1]郑州大学化学系,河南郑州450001

出　　处：《郑州大学学报（理学版）》2012年第2期85-88,共4页Journal of Zhengzhou University:Natural Science Edition

基　　金：国家自然科学基金资助项目;编号21001095

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.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.

关 键 词：氟 氯 甲烷 从头算 直接动力学 

分 类 号：O641[理学—物理化学]