CIO自由基与CN自由基反应的密度泛函理论研究

应用量子化学从头算和密度泛函理论（DFT）对CIO与CN的双自由基反应进行了研究．结果表明，CIO自由基的O原子进攻CN自由基的C原子是主要的进攻方式，并形成了中间体1 CIOCN．随后，中间体1发生异构化和分解反应得到热力学上可行的3种产物P4（CINCO），P1（CO＋CIN）和P3（NO＋CCl）．其中P4是主要产物，P1和P3是次要产物．与单态势能面上相比，三态势能面对整个反应的贡献可以忽略．

Theoretical study on the reaction of CN radicals with ClO radicals by density functional theory

The reaction mechanism of CN radicals with CIO radicals has been studied theoretically using ab initio and density functional theory （DFT）. The result shows that the main reaction path is the O atom in radical CIO attacks the C atom in radical CN to compose the intermediate 1 CIOCN. Three thermodynamically accessible prodncts, P 1 （CO＋CIN）, P3 （NO＋CC1）, and P4 （CINCO）, were obtained from intermediate 1 through isomerization and decomposition reactions. P4 is the primary product, and P 1 and P3 are the secondary product. Compared with the singlet potential energy surface, the contribution of the triplet potential energy surface can be ignored.