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CH(X2Π)与NH3反应机理的量子化学研究
Quantum Chemical Study on the Reaction of CH (X2Π) Radical with NH3
【摘要】 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.
【Abstract】 The reaction mechanism of CH (X2Π) radical with NH3 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.
【关键词】 CH(X2Π)自由基;
氨(NH3);
密度泛函理论(DFT);
MP2方法;
反应机理;
【Key words】 CH (X~2Π) radical; ammonia; Density Function Theory(DFT); MP2 method; mechanism;
【Key words】 CH (X~2Π) radical; ammonia; Density Function Theory(DFT); MP2 method; mechanism;
【基金】 重庆市自然科学基金资助项目(20027473).
- 【文献出处】 西南师范大学学报(自然科学版) ,Journal of Southwest China Normal University(Natural Science) , 编辑部邮箱 ,2005年03期
- 【分类号】O621.25
- 【被引频次】1
- 【下载频次】66