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用MP2方法 (6 311++G )研究了OH自由基与臭氧反应的微观机理 ,优化得到了反应途径上的反应物、过渡态、中间体和产物的几何构型 ,通过振动分析对中间体和过渡态进行了确认 ,同时进行了零点能 (ZPE)校正 .研究结果表明 :OH自由基与臭氧反应仅有一条反应通道 ,表现为亲电反应特征 ,且为放热反应 .
The microscopic mechanism of OH radical reaction with ozone was studied by the MP2 method (6 311 ++ G), and the geometrical configurations of reactants, transition states, intermediates and products in the reaction pathway were optimized. By vibration analysis, And the transition state were confirmed.At the same time, zero point energy (ZPE) correction was carried out.The results showed that there was only one reaction channel between OH radical and ozone, which was characterized by electrophilic reaction and was exothermic.