乙腈与氧原子反应的动力学研究

Study on knitics of acetonitrile and oxygen atom

采用Gaussian 98从头算程序包 ,从理论上对乙腈与氧原子反应的动力学进行了研究。在UB3LYP/ 6-3 11+G(d ,p)水平下优化了反应物、产物和过渡态的几何结构 ,用UMP4(SDTQ)方法进行了单点能校正 ,并计算出它们的谐振频率和反应在温度范围 3 0 0～ 2 10

In this paper we studied the dynamics of acetonitrile and oxygen atom with theoretical method using the Gaussian 98W ab initio calculation package Geometry optimizations of reactants, products and transitionstate are preformed at the UB3LYP/6-311+G(d,p) level followed by UMP4(SDTQ)single point energy calculation The rate constants in the temperature range 300～2100℃ and the harmonic frequencies are calculated