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采用密度泛函方法Ｂ３ＬＹＰ／６－３１Ｇ研究了反应Ｏ（~（３）Ｐ）＋ＣＩＯＮＯ_２→ＣＩＯ＋ＮＯ_３和反应Ｏ（~（３）Ｐ）＋ ＣＩＯＮＯ_２→Ｏ_２＋ ＣＩＯＮＯ的反应机理．从动力学角度考察，计算结果表明，由于前一反应的活化势垒较低，因而是主要反应．该结果与大部分实验者的推论是一致的，对于后一反应，其两种反应途径的活化势垒较为相近，表明两种反应途径均是可能的．
The reaction mechanism of reaction O (~ (3) P) + CIONO_2 → CIO + NO_3 and reaction O (~ (3) P) + CIONO_2 → O_2 + CIONO was studied by using density functional theory B3LYP / 6-31G. From the kinetic point of view, the calculated results show that the main reaction is due to the lower activation barrier of the previous reaction. This result is in agreement with most experimenters’ deductions. For the latter reaction, the activation barriers of the two reaction pathways are similar, indicating that both reaction pathways are possible.