The geometrical parameters of molecules reacted in Hg/HF reaction system as well as the reaction's enthalpy changes were calculated using different quantum chemistry methods and basis sets.In addition

the calculating results were compared with that from literatures and NIST experimental data.The comparison showes that

in view of time and accuracy

the MP2/Stevens was the optimal combination

by that we could obtain reaction equations and their molecules structures.Further more

the reaction kinetic parameters under the conditions of 298Kto1 500 K and 0.001 MPa to 3MPa were calculated by employing transition state theory.The calculation indicates that the HF is inclined to react with HgF rather than Hg0.The reaction rate raises as the temperature and the pressure increases

of which the temperature affects much than the pressure.