【摘要】 采用Gaussian 09程序，在CCSD（T）/aug-cc-pVTZ//M06-2X/6-311+G（2df,2p）理论水平下模拟了CH₃ONO+OH自由基的反应机理，并计算了各通道的反应速率常数。结果表明，CH₃ONO与OH自由基反应共有六条反应路径，其中有四条反应路径分两步反应完成。从反应势垒来看，cis-CH₃ONO+OH自由基反应比trans-CH₃ONO+OH自由基反应更容易在大气中反应，而且氢提取路径优于OH自由基加成路径。在298 K时H提取路径和OH自由基加成路径的反应速率常数比为k_H/k_OH=218.68，氢提取机制是CH₃ONO与OH自由基反应的主要机制，反应主产物为CH₂O、NO和H₂O。更多还原

【Abstract】 In this paper,we used Gaussian 09 to simulate the reaction mechanism of CH₃ONO+OH at the theoretical level of CCSD（T）/aug-cc-pVTZ//M06-2X/6-311+G（2df,2p）,and the reaction rate constants of each channel were calculated.The results showed that there were six reaction paths between CH₃ONO and OH radical,four of which were completed in two steps.From the reaction energy barrier,cis-CH₃ONO+OH reaction was easier to react in atmosphere than trans-CH₃ONO+OH reaction,and the hydrogen extraction path was better than the OH radical addition path.At 298K,the rate constant ratio of H extraction path and OH radical addition path was k_H/k_OH=218.68.Hydrogen extraction mechanism was the main mechanism of the reaction between CH₃ONO and OH radical,and the main products were CH₂O,NO and H₂O.更多还原