A CCSD(T)//B3LYP method was employed to research the influence of monomolecular and bimolecular water molecules on the IO + CH₂O reaction. H-abstraction and addition/elimination mechanisms have been located, and the H-abstraction mechanism occupied the whole reaction without water. The introduction of water complicates the reaction, but the final product remains unchanged. Water molecules influence each reaction pathway in six different pathways with monomolecular water and two different pathways with bimolecular water, respectively. The present calculations manifested that water has a positive influence on the IO + CH₂O reaction with monomolecular water molecule, and plays negative catalytic influence on the IO + CH₂O reaction with bimolecular water molecule. The effective rate constants are much lower than the IO + CH₂O reaction without water.

采用CCSD(T)//B3LYP方法研究了单分子和双分子水分子对IO + CH ₂ O反应的影响。已经定位了H-提取和添加/消除机理，H-提取机理在没有水的情况下占据了整个反应。水的引入使反应复杂化，但最终产物保持不变。水分子分别以单分子水的六种不同途径和双分子水的两种不同途径影响每个反应途径。目前的计算表明，水对 IO + CH ₂ O 与单分子水分子的反应有积极的影响，对 IO + CH 2 的反应有消极的催化影响_。与双分子水分子的 O 反应。有效速率常数远低于没有水的 IO + CH ₂ O 反应。