郑州大学学报（理学版）2012，Vol.44Issue(2)：85-88,4.DOI:10.3969/j.issn/1671-6841.2012.02.019
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 CH4
摘要
Abstract
The reactions of F, Cl atoms with CH4 were studied using MP2 method . Geometry optimizations 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 (3df,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Key words
F/ Cl/ CH4 / Ab initio/ direct dynamics分类
化学化工引用本文复制引用
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（理学版）,2012,44(2):85-88,4.基金项目
国家自然科学基金资助项目,编号21001095. （）
