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用密度泛函方法分别研究了单态和三态 CH3 O·2 + NO CH3 O· + NO2 气相反应 .结果表明 ,反应中 NO进攻 CH3 O·2 经过了一个顺反异构化的过程 ,摘取 CH3 O·2 的端基氧 .整个反应是吸热反应 ,理论计算吸热值为 5 0 .93k J/ mol,单态为多通道多步骤反应 ,决定速度步骤的能垒为 1 90 .6 1 k J/ mol.而三态为单通道反应 ,其决定速度步骤的能垒为 1 6 3.31 k J/ mol.三态反应为最佳反应通道 .该反应的研究将为保护臭氧层及大气环境提供重要的理论依据 .
The single-phase and triple-state CH3 O · 2 + NO CH3 O · + NO2 gas-phase reactions were investigated by means of density functional theory. The results show that NO attack on CH3 O · 2 undergoes a cis-trans isomerization process The terminal oxygen of CH3 O · 2 was obtained.The endothermic reaction was carried out for the entire reaction, and the theoretical endothermic value was found to be 5.93 kJ / mol. The singlet state was a multichannel multistep reaction and the energy barrier was determined to be 1 90 for the velocity step. 6 1 k J / mol. The tristate is a single channel reaction, which determines the energy barrier of the velocity step to be 1.36 kJ / mol. The three-state reaction is the best reaction channel. The study of this reaction will be to protect the ozone layer and the atmosphere Environment provides an important theoretical basis.