运用密度泛函理论B3LYP方法和6-311+G*基函数研究3-羟基哒嗪氢键二聚体,构型优化和频率计算得到了4个稳定的异构体.经基组重叠误差和零点振动能校正后,最稳定的3-羟基哒嗪氢键二聚体的相互作用能为-71.139 kJ/mol.振动光谱分析表明二聚体存在典型的红移型氢键.热力学分析显示,298.15 K和标准压力下,3-羟基哒嗪氢键二聚体的形成是一个放热过程,形成的最稳定氢键二聚体是自发的. The B3LYP method and the 6-311 + G * basis function were used to study the 3-hydroxypyridazine hydrogen bond dimer. The configurational optimization and frequency calculation of the four stable isomers were obtained. After zero-point vibration was corrected, the most stable 3-hydroxypyridazine hydrogen bond dimer had an interaction energy of -71.139 kJ / mol. Vibrational spectroscopic analysis showed that there was a typical redshift hydrogen bond in the dimer. Thermodynamic analysis showed that, 298.15 The formation of 3-hydroxypyridazine hydrogen bond dimers at K and standard pressure is an exothermic process and the most stable hydrogen bond dimer formed is spontaneous.