An ab initio study on the reaction NH2+CH4 → NH3+CH3

The geometries of the stationary points of the title reaction are optimized at UQCISD/6-311G** level. The forward and reverse barrier heights obtained at UQCISD(T)/6-311+G(2df, 2p)// UQCISD/6-311G** level are 14.77 and 16.85 kcal mol−1, respectively. Furthermore, the reaction path information is discussed in detail. By means of the canonical variational transition state theory with small-curvature tunneling correction, the rate constants are calculated in the temperature range from 300 to 2100 K. It is shown that the calculated rate constants are in good agreement with those of the experimental results.