理论研究了羟基负离子(OH-)与氟氯代甲烷(CH2ClF)反应的阴离子产物通道.分别在B3LYP/6-31+G(d,p)和B3LYP/6-311++G(2d,p)水平上得到反应势能面上各关键物种的优化构型,进而计算得到谐振频率和零点能.基于CCSD(T)/6-311+G(3df,3dp)水平的相对能量,描述了由质子转移和双分子亲核取代(SN2)过程生成各阴离子产物的途径.各阴离子产物途径势垒的计算结果表明质子转移过程是实验中的主要产物通道,与以往实验测量的结论相符.此外,计算还显示双分子亲核取代过程得到了非典型的阴离子产物,其中动力学效应可能会导致F-的生成. The anion product channels of hydroxyl anion (OH-) reacted with fluorochloromethane (CH2ClF) have been theoretically studied. The anion channels of B3LYP / 6-31 + G (d, p) and B3LYP / 6-311 ++ G ), The resonant frequencies and zero-point energies are calculated.The relative energies at the level of CCSD (T) / 6-311 + G (3df, 3dp) Transfer and bimolecular nucleophilic substitution (SN2) process to generate the anion products.The calculation of the barrier of each anion product shows that the proton transfer process is the main product channel in the experiment, which accords with the conclusion of previous experimental measurements.In addition, It has also been shown that the bimolecular nucleophilic substitution process results in an atypical anion product in which the kinetic effect may result in the formation of F-.