利用量子化学计算方法对单个水分子不存在与存在的情况下OH自由基与CH3OOH的气相氢抽取反应进行了理论研究.在BHand HLYP/6-311++G(2df,2pd)理论水平下优化了所有驻点的几何构型,在此基础上利用CCSD(T)/cc-p VTZ方法对所有驻点的单点能重新进行了计算.计算结果表明,OH自由基与CH3OOH反应的主要通道是OH自由基抽取CH3OOH中的-OH基团上的H原子.在单个水分子存在的情况下,反应的主要通道没有改变,但是水化过渡态的能量显著地降低,显然单个水分子对OH+CH3OOH反应具有催化效应. The gas-phase hydrogen abstraction reaction between OH radical and CH3OOH in the absence and presence of a single water molecule has been studied theoretically using quantum chemical calculations. It is optimized at the theoretical level of BHand HLYP / 6-311 ++ G (2df, 2pd) The geometric configurations of all the stagnant sites were calculated, and then the single point energy of all stagnant sites was recalculated using CCSD (T) / cc-p VTZ method. The calculated results show that the main channel of OH radical reaction with CH3OOH Is the OH radical extraction of the H atom on the -OH group in CH3OH. In the presence of a single water molecule, the main channel of the reaction remains unchanged, but the energy of the hydrated transition state decreases significantly, apparently a single water molecule to OH + CH3OOH reaction has a catalytic effect.