Reaction Mechanism of Mercury and HF During Coal Combustion

The geometry optimizations of molecular,vibration frequencies and reaction enthalpies were calculated by different levels of quantum chemistry theories and basis sets for mercury/fluorine system.The calculating results were compared with the NIST experimental results in order to validate the quantum chemistry method and basis set combination.The reaction mechanisms of mercury and HF during coal combustion were investigated by ab initio calculations of quantum chemistry.The geometry optimizations of reactant,transition state and product were performed and the activation energies were calculated.The reaction rate constants were calculated from transition state theory. The obtained kinetics parameters provide a base for mercury kinetic modelling during coal combustion.