【摘要】 采用密度泛函B3LYP/6311G和高级电子相关耦合簇CCSD(T)/6311G方法计算研究了SiH3与NO2的反应机理,全参数优化了反应势能面上各驻点的几何构型,用内禀反应坐标(IRC)计算和频率分析方法,对过渡态进行了验证.研究结果表明,SiH3与NO2是一多通道多步骤的反应,经过缔合,氢转移和离解等复杂过程,最终得到5种产物.更多还原

【Abstract】 The reaction between silyl radicals and nitric oxide was studied by using the B3LYP/6-311G~** and the high-level electron-correlation CCSD(T)/6-311G~** methods. The geometries for reactants, the transition states and the products were completely optimized. All the transition states are verified by the vibrational analysis and the intrinsic reaction coordinate (IRC) calculations. The results show that the reaction is via multi-channel and multi-step. Five products may be formed via the complex reaction channels, i.e. association, H-shift and dissociation.更多还原