Abstract: Using the density functional theory (DFT), the reaction of chlorine trifluoride with water of different proportion was studied. At B3pw91/6-31++G(d,p) level with DFT method, the geometries of all species(reactants, transition states and products) were optimized and the vibration frequencies and zero point vibration energies (ZPVE) were also calculated. All the energies of the species were obtained with the correction of ZPVE. The results of the calculations showed that the energy barriers of the reaction of chlorine trifluoride and water were very low; plenty water was in favor of HClO2, insufficient water was in favor of other haloid oxide.

Key words: Chlorine trifluoride, Water, DFT, Reaction channel