A density functional study on iodine dioxide-water complexes

The calculations of geometric structures, relative energies, vibrational frequencies, infrared intensities and binding energies of OIO-H2O and OIO-2H2O clusters have been performed using three DFT methods (B3LYP, B3P86 and B3PW91) at 6-311++G(3df, 3pd) basis set level. There are two kinds of interactions between iodine dioxide and water, one is the hydrogen bonding between the oxygen atom on iodine dioxide and the hydrogen atom on water, another is van der Waals interaction between I atom and the oxygen atom on H2O. The analysis of the natural bond orbital (NBO) second-order interaction energies has also been employed to illuminate the binding energies and the stability of these OIO-nH2O (n = 1, 2) complexes.