Structures, energies and electronic properties of interaction of hydrogen halides with pentamer water cluster

Molecular orbital and density functional theory calculations have been performed to study the interaction of hydrogen halides with hydrogen bonded cluster of water pentamer, i.e. HX.(H2O)(5) (where X=F, Cl, Br). Second order Moller Plesset perturbation theory of ab initio method, B3LYP level of theory of DFT method. implementing 6-311++G** basis set have been used for the calculations. The strength of hydrogen bonds have been studied using the interaction energies of the water molecules, which were calculated after eliminating the basis set superposition error (BSSE) by Boys Counterpoise (CP) correction method and the stability of this cluster with hydrogen halides has been studied using the dipole moments. charge transfer and the topological properties. The chemical hardness and chemical potential have been calculated for the above cluster with hydrogen halides and tested the principle of maximum hardness.