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用量子化学从头计算方法 ,在HF/ 6 31++G 水平研究了臭氧与CH自由基反应的微观机理 ,优化得到反应途径上的反应物、过渡态、中间体和产物的构型 ,通过振动分析对过渡态和中间体进行了确认 .用MP4 / 6 31++G / /HF/ 6 31++G 方法计算能量 ,同时进行零点能校正 .研究结果表明 :CH与O3反应首先生成环状中间体HCO3,且该步反应表现为亲电反应特征 ,然后中间体裂解生成HCO和O2 ,该反应为强放热反应 .
The quantum chemical ab initio method was used to study the microscopic mechanism of ozone and CH radical reaction at HF / 6 31 ++ G level to optimize the configuration of reactants, transition states, intermediates and products on the reaction pathway. The transition states and intermediates were confirmed, and the energies were calculated using the MP4 / 6 31 ++ G / / HF / 6 31 ++ G method with zero-point correction. The results show that the reaction of CH with O3 first generates cyclic Intermediate HCO3, and the reaction showed the characteristics of the electrophilic reaction, and then the intermediate cracking HCO and O2, the reaction is a strong exothermic reaction.