Elementary Processes of AlN Formation from the AlCl3 + NH3 Reaction:Transitional Structures Optimization and Thermodynamic Calculation

Elementary processes of AlCl3 ammonolysis havebeen studied theoretically by quantum chemistry methods.The structures of these transitional products involved were optimized at B3LYP, HF and MP2 level, which implemented in the Guassian98 program package. For an accurate estimation of thermodynamic properties of ammonolysis, the entropies, Gibbs free energies and reaction rates of reactions have also been taken into account.