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利用量子化学从头算和密度泛函理论研究了SiN和ClO的反应机理。在B3LYP/6-311++G(d,p)水平上优化得到了反应势能面上各驻点的几何构型;通过频率分析和内禀反应坐标计算对过渡态与反应物和产物的连接关系进行确认。在CCSD(T)/cc-pVTZ水平上对各物种的能量进行校正,得到了反应势能面。计算结果表明,该反应体系存在单态和三态势能面,其中单态势能面上反应通道(1)和(2)是主反应通道,1P4为主产物。
The reaction mechanism of SiN and ClO has been studied by ab initio and density functional theory. The geometric configurations of the stationary sites on the reaction potential surface were optimized at the B3LYP / 6-311 ++ G (d, p) level. The transition state reaction products and products were calculated by frequency analysis and intrinsic reaction coordinate Relationship to confirm. The energy of each species was corrected at the CCSD (T) / cc-pVTZ level to obtain the reaction potential energy surface. The calculated results show that there are single and three-state potential energy surfaces in the reaction system, in which the reaction channels (1) and (2) at the singlet potential surface are the main reaction channels and the main product is 1P4.