IO+ClOおよびIO+BrOの化学反応経路をMP2とQCISD(T)の計算レベルで理論的に調べた。これらの反応に対して数種類の遷移状態と生成物の構造をMP2レベルで決定した。反応熱をQCISD(T)の計算レベルで求め、実験値とよく対応する生成熱を得た。オゾン層破壊との関連についても議論する。

We have calculated the potential energy surfaces of the IO+ClO and IO+BrO reactions at the MP2 and QCISD(T) level of theories. We have optimized several transition state geometries and product geometries. The computed energetics were in reasonable agreement with available experiment. We also discuss the atmospheric implications on the role of iodine in ozone depletion.