Ab initio study of the structure, vibrational spectra and binding energy of HClClO and Cl2ClO complexes Original Research Article

The structures, vibrational frequencies and binding energies of complexes are reported for HClClO and Cl2ClO. One minima structure is found for the HClClO and two for the Cl2ClO. The vibrational shifts relative to monomer species is also examined. The HClClO was found to have the largest shift of 44 cm−1 in the HCl stretch mode. The binding energies of the complexes were found to be 2.5 kcal mole−1 for the HClClO complex, and 1.8 and 1.2 kcal mole−1 for the Cl2ClO structures.