【摘要】 用密度泛函B3LYP方法 ,在 6 311G 基组下 ,优化NH2 +CH4→NH3 +CH3 ;NH2 +CH4→CH3 NH2 +H反应各驻点的几何构型 .在QCISD(T) 6 311G 水平下进行了单点能的计算 ,得到了两个反应的能垒分别为 70 .16kJ mol和2 38.0 2kJ mol.同时我们又详细的讨论了反应途径信息 .采用传统过渡态理论计算了在 30 0～ 2 10 0K两个反应的速率常数 .更多还原

【Abstract】 The geometries of the stationary points of the reaction NH 2+CH 4→NH 3+CH 3 and NH 2+CH 4→CH 3NH 2+H are optimized at B3LYP/6-311G* level. The barrier heights obtained at QCISD(T)/6-311G*level are 70.16 kJ/mol and 238.021 kJ/mol, respectively. Furthermore, the reaction path information is discussed in detail. By means of the conventional transition state theory, the rate constants are calculated in the temperature range from 300 K to 2 100 K. It is shown that the calculated rate constants are in good agreement with those of the experimental results.更多还原