On the O(1D) + HX reactions (X=Cl, Br): a density functional theory analysis

The singlet potential energy surface of the O(1D) + HX → OH + X, and the O(1D) + HX →H+XO reactions, (X=Cl, Br) were explored with the B3LYP and B1LYP hybrid density functional theory methods. When these methods are coupled to the 6-311++G (3df, 3pd) basis set, very reliable information about the relative energies can be obtained (i.e., barrier heights, dissociation energies, etc.). We have examined the above-mentioned reactions, the HOX → HXO isomerization, and multiple dissociation pathways for both HOX and HXO (X=Cl, Br). The results of our calculations are presented.