Studies on the structural properties of iodine-containing complexes: DFT calculations for IO-H2O and HOI-H2O systems

The calculations of geometric structures, relative energies, vibrational frequencies, infrared intensities and binding energies of six IO-H2O and three HOI-H2O complexes have been performed using the B3LYP, B3P86, B3PW91 methods at the 6-311++G(3df,3pd) basis set level. The corrections for zero-point energy (ZPE) and basis set superposition error (BSSE) of these complexes have also been considered in order to obtain accurate binding energies of these complexes. The analysis of the Natural Bond Orbital (NBO) second-order interaction energies has also been used to illuminate the binding energies and the stability of these IO-H2O and HOI-H2O complexes.