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用量子化学密度泛函方法,在B3LYP/6.31G水平下研究了叔丁基氧自由基(CH3)3CO和一氧化碳CO气体的反应机理.为了得到更可靠的能量值,在CCSD(T)/6-31++G水平下做了单点能计算.研究表明,该反应是一个多通道反应.(CH3)3CO自由基与CO作用主要生成(CH3)3C+CO2.这对于消除大气污染起到一定的作用.
The reaction mechanism of tert-butyloxy radical (CH3) 3CO with carbon monoxide (CO) gas was studied at B3LYP / 6.31G level using quantum chemical density functional theory. In order to obtain more reliable energy values, -31 ++ G level. The results show that the reaction is a multi-channel reaction. (CH3) 3CO free radicals and CO mainly produce (CH3) 3C + CO2. This is to eliminate air pollution A certain role.