The Ab initio calculation of quantum chemistry was used to study the reactivity of mercury and bromine compounds.The thermodynamic parameters of HgBr obtained at different temperature were compared with the NIST data to show the calculation reliability.The geometric configurations of reactants

intermediates

transition state and products were optimized.The transition state theory was employed for the calculation of the pre-exponential factors and activation energies in the range of temperature 298—1800 K

and the change tendency with temperature was analyzed for each reaction.The results show that the temperature variation has a minimal impact on the reaction of Br2 with Hg

and the reaction rate stays at higher level than that of other two reactions in whole temperature range.So

these results obtained are very important for Hg control technology by spraying Br-containing compounds into the flue gas to promote the formation of Br2.