Thermodynamics Study on Hydrogen and Water Isotopic Exchange Reaction

Thermochemical quantities and equilibrium constants for six isotopic exchange reactions between hydrogen and water vapor were obtained through the geometrical optimization and vibration frequency calculations by ab initio. The results show that the calculated equilibrium constants of HD-H₂O isotopic reaction agree well with existing literature data within a reasonable relative deviation of less than 6% under the conditions of 283.2-373.2 K and 0.1 MPa.