中文摘要：

在CCSD（T）-REL//B2GP-PLYP水平下构建[Au（CH2）]＋与甲烷反应的可靠反应势能面，分析了C-H键活化过程中的几何结构变化情况；对反应IRC路径上关键点进行自然键轨道（NBO）电荷和分子轨道分析，从理论上推定该氢转移过程属于氢负离子（H-）转移.对[M-X]＋（M=Au，Ag，Cu；X=C，CH2）与甲烷反应进行对比，分析了甲烷作为氢供体反应过程的内在影响因素.M-X键能和反应活性中心C上直接参与反应的低能轨道对反应活性均起重要作用，两者协同调控微观反应机制.

英文摘要：

In this article, the reaction mechanism of the cation [ Au（ C H2 ） ]＋ and methane was investigated at the CCSD（T）-REL//B2GP-PLYP level of theory initially. A detailed analysis of geometric structure changes during the C--H bond activation was1 given. As a major result, based on natural bond orbital（NBO） charge and molecular orbital analysis, a hydride transfer mechanistic scenario from methane to [ Au （ CH2 ） ] ＋ was identified unambiguously. Methane activation has been identified among its reaction with [ M--X ] ＋（ M--Au, Ag, Cu ; X = C, CH2 ）. Analysis for the inherent factors during the reaction of methane as a hydrogen donor is given. The M--X bond energy and the low-lying vacant orbital directly involved in the reaction of the active center C play an important role on the reaction activity, and both mediated microscopic mechanism. This study may provide important guidance for the rational design of catalysts.