关键词: 三氟化硼, 水, 密度泛函理论, 反应机理

Using density functional theory (DFT), the reaction of boron trifluoride with water was studied. At the B3PW91/6-31＋＋G(d,p) level of DFT, the geometries of all species (reactants, interrmediates, transition states and products) were optimized and the vibration frequencies and zero point vibrational energies (ZPVE) were calculated. The energies of all species were obtained with the correction of ZPVE. The calculated results suggest that BF₃ hydrolyzes to HF, H₃BO₃, H(BOF₂) and HBF₄, etc.

Key words: boron trifluoride; water, density functional theory, reaction pathway