Stabilities and properties of O3-HOCl complexes: A computational study

MP2/6-311++G(2d,2p) and MP2/aug-cc-pVTZ calculations are used to analyze the interaction between hypochlorous acid (HOCl) and ozone. Six and five minima are located on the potential energy surface of HOCl⋯O3 complexes at MP2/6-311++G(2d,2p) and MP2/aug-cc-pVTZ computational levels, respectively. The more strongly bound contains OH⋯O along with O⋯Cl bond. The rest of the minima present in addition to the OH⋯O hydrogen bond, O⋯O and O⋯Cl interactions. Binding energies of the complexes corrected with BSSE lies in the range of 6-12 and 9-16 kJ mol−1 at MP2/6-311++G(2d,2p) and MP2/aug-cc-pVTZ levels, respectively. The atom in molecules (AIM) theory was also applied to explain the nature of the complexes.