An ab initio study of the structure and stability of Cl − · HOCl anionic complex

Abstract

We report the results of an ab initio study of Cl − · HOCl complexes. Structures and harmonic vibrational frequencies are determined using second-order Møller-Plesset perturbation theory and coupled-cluster methods. Two conformers are found to be stable minima for the Cl − · HOCl complex. The minimum energy conformation corresponds to chlorine ion complexing through the hydrogen of HOCl. The calculated binding energy (including zero-point energy correction) is predicted to be 23.4 ± 2 kcal mol −1.