利用B3LYP方法研究了IO与ClO反应的微观机理,找到了反应过程中的稳定中间体和过渡态,并通过内禀反应坐标(IRC)计算确认了各驻点之间的相互转化关系.计算了各反应通道的能垒和离解能,对各个产物确认了最可能进行的反应通道,比较发现产生I原子的通道要比产生Cl原子的通道容易发生,其中生成I与OClO产物需要越过的势垒最小,因此I与OClO为主要产物,ICl与O2为次要产物. The mechanism of the reaction between IO and ClO was studied by B3LYP method, and the stable intermediates and transition states during the reaction were found. The interconversion relations among the stagnation sites were confirmed by the intrinsic reaction coordinate (IRC) The energy barrier and dissociation energy of each reaction channel confirm the most likely reaction channel for each product. It is found that the channel for generating I atom is easier to generate than the channel for generating Cl atom, and the potential barrier for generating I and OClO products needs to be crossed The smallest, so I and OClO as the main product, ICl and O2 as the secondary product.