And geometry optimized structures of DHP(HMP) tautomers-ethanol clusters and the related transition states (TS) of the proton transfer process have been obtained at B3LYP/6-31G(d) level.

• 同时在B3LYP/6-31G(d)水平下获得了HMP(DHP)异构体-乙醇分子复合物以及相应质子迁移的过渡态构型优化结构。