应用密度泛函理论对三氟化硼和水的反应进行了研究.在B3PW91/6-31++G(d,p)水平上优化了各驻点(反应物,中间体,过渡态和产物)的几何构型,并计算了它们的振动频率和零点振动能,并对能量进行了校正.计算结果表明,三氟化硼和水的反应比较复杂,产物除氟化氢外,还有硼酸,氟硼酸,硼氟氧酸等. The reaction between boron trifluoride and water was studied by means of density functional theory. At each B3PW91 / 6-31 ++ G (d, p) level, the stationary sites (reactants, intermediates, transition states and products ) Were calculated and their vibrational frequencies and zero vibrational energies were calculated and their energies were corrected.The results show that the reaction between boron trifluoride and water is rather complicated and the product contains not only hydrogen fluoride but also boric acid, Boric acid, borofluoric acid and the like.