【摘要】 用MP2方法,在6 311++G(d,p)基组水平上研究了NO与OH自由基反应的微观机理,全参数优化了反应过程中各反应物、中间体、过渡态和产物的几何构型,考虑零点能校正,同时采用QCISD(T)/6 311++G(d,p)方法得到了更为精确的能量.振动分析结果证实了中间体和过渡态的真实性,IRC计算结果进一步证实了过渡态的真实性.从对NO与OH自由基反应机理的研究结果看,NO与OH自由基反应为双通道反应过程,分别为:NO+OH→IM1→TS1→NO2+H,NO+OH→IM1→TS2→IM2(HNO2).研究发现,通道NO+OH→IM1→TS2→IM2(HNO2)是NO与OH自由基反应的主反应通道,其主要产物是HNO2.更多还原

【Abstract】 MP2 method is performed to study the mechanism of the reaction of NO with OH radical. The geometric configurations of reactants, intermediates, transition states and products are optimized by MP2 method at the 6-311++G（d,p） level. At the same time ZPE is considered for the energy. QCISD（T）/6-311++G（d,p） method is performed to compute the single point energy. Intermediates and transition states are confirmed by the results of vibrational analysis. Transition states are further confirmed by the IRC calculation results. By studying the results of the mechanism of the reaction of NO with OH radical, one can see that the reaction:NO+OH has two pathways and several steps:NO+OH→IM1→TS1→NO₂+H;NO+OH→IM1→TS2→IM2（HNO₂）. Comparing the two pathways’ activation energies, one can find that the main reaction pathway is NO+OH→IM1→TS2→IM2（HNO₂） and the main product is HNO₂.更多还原