A Study on the Mechanism and Rate of the Reaction (Cl + HBr →HCl + Br and Cl + HBr →BrCl + H) with Density Functional Theory (DFT)

The mechanism of the reactions Cl +HBr→HCl+Br and Cl+HBr→BrCl+H were investigated by density functional theory (DFT) at B3LYP/6-311G** level. All the transition states of reactions are validated by vibrational analysis. The rate constants of reaction from 50 to 1500K ware obtained by means of absolutely reaction rate theory using the acquired reaction activate energies and the partition functions of transition state and reactant complex in different temperatures.