用AM1和INDO/S-CI方法对2-(2’-羟基苯基)苯并咪唑的基态和激发态分子内质子转移反应进行了理论研究,求得基态和激发态反应的势能曲线、势垒和过渡态,并研究了此分子的一些异构体、阴离子的相对稳定性,估算了氢键能.进行了实验光谱的理论指认,所得结果与实验值符合较好,在此基础上对光化学反应机理和光谱性质进行了探讨. The ground state and excited intramolecular proton transfer reaction of 2- (2’-hydroxyphenyl) benzimidazole were studied theoretically by AM1 and INDO / S-CI methods, and the potential energy curves of ground state and excited state were obtained. Barrier and transition state, and studied the relative stability of some isomers and anions of the molecule, and estimated the hydrogen bonding energy.The experimental spectra were theoretically identified, and the obtained results are in good agreement with the experimental data Photochemical reaction mechanism and spectral properties were discussed.