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用密度泛函B3LYP/6 3 11+G 和高级电子相关的组态相互作用QCISD (T) /6 3 11+G 方法研究了OXO与X ( 2 P3 / 2 )双自由基反应的微观机理 .研究结果表明 :该反应存在两个反应通道 ,产物分别为XO和X2 +O2 .由于形成产物XO的活化势垒较低 ,因而是主要反应通道 ,这与实验观察到的结果是一致的 .而形成X2 +O2 的通道从动力学上看是不利的 .
The microscopic mechanism of the diradical reaction between OXO and X (2 P3 / 2) was studied by using density functional theory B3LYP / 6 3 11 + G and advanced electron correlation configuration QCISD (T) / 6 3 11 + G method. The results show that there are two reaction channels in this reaction, the products are XO and X2 + O2, respectively, which is the main reaction channel due to the lower activation barrier of the product XO, which is consistent with the experimental results The channels that form X2 + O2 are kineticly detrimental.