Theoretical studies on mechanism of NH2,((X)over-tilde2B1) and CH4

The mechanisms of the reaction NH2+CH4 --> NH3+CH3, NH2+CH4 --> CH3NH2+H have been studied at B3LYP/6-311G* level of density functional theory. The transition states of the two reaction paths are obtained and verified by the analysis of vibration and internal reaction coordinate (IRC). Furthermore, we obtained the energy barriers of two reactions with QCISD(T)/6-311G* and are corrected by zero-point energy. The information along the two reaction paths was gained. It is found that the reaction NH2+CH4 --> NH3+CH3 is main reaction pathway.