SiH_3+O_2(~3Σg)反应路径的理论研究

A calculation study on the reaction of SiH_3+O_2(~3Σg)

采用密度泛函B3LYP/6-311G**和高级电子相关耦合簇CCSD(T)/6-311G**方法计算并研究了SiH3与O2(3Σg)反应的机理,全参数优化了反应势能面上各驻点的几何构型,并用频率分析方法和内禀反应坐标(IRC)进行了计算,对过渡态进行了验证.结果表明:SiH3+O2(3Σg)反应可经多条路径和多个步骤,经缔合、氢转移和离解得到SiH3O2,SiH2O2+H,SiH2O+OH,SiH3O+O,SiHO2+H2等产物.

The reaction between SiH3 and O2（^3∑g） has been studied by using the B3LYP/6-311G^＊＊ and the high-level electron-correlation CCSD（T）/6-311G^＊＊ single-point levels. The geometries for reacts, the transition states and the products are completely optimized. All the transition states are verified by the vibrational analysis and the internals reaction coordinat （IRC）calculations. The results indicate that the SiH3＋O2（^3∑g） reaction has many possible channels, altering combination, H-shift and decomposition, the products SiH3O2, SiH2O2＋H. SiH2O＋OH. SiH3O＋O. SiHO2＋H2 are formed.