CH(X^2Π)与NH_3反应机理的量子化学研究

Quantum Chemical Study on the Reaction of CH (X^2Π) Radical with NH_3

对CH(X2Π)自由基与NH3的反应进行了量子化学研究.分别在B3LYP/6311++G(d,p),B3LYP/6311++G(3df,3pd),MP2/6311++G(d,p)和MP2/6311++G(3df,3pd)水平优化了反应势能面上各驻点的几何结构,并在QCISD(T)/6311++G(3df,3pd)水平上计算了各驻点的能量.通过IRC计算确认了过渡态,确定了反应的机理.

The reaction mechanism of CH (X^2Π) radical with NH_3 was studied by means of quantum chemical methods. The geometries for all the stationary points on the potential energy surfaces were optimized fully at the B3LYP/6-311++G(d, p), B3LYP/6-311++G(3df, 3pd), MP2/6-311++G(d, p) and MP2/6-311++G(3df, 3pd) levels, respectively. All the transition states were confirmed by the IRC calculations at the B3LYP/6-311++G(3df, 3pd) level. The reaction mechanism were confirmed.