Energy, structure and vibrational modes of small water clusters by a simple many-body potential mimicking polarisation effects

An empirical many-body model potential able to mimic polarisation effects is applied to compute cohesive, structural and vibrational properties of water clusters with up to 12 H2O molecules. The model introduces local coordination functions to account for the variation of charges and other intra- and inter-molecular force constants upon formation of hydrogen bonds among water molecules. The potential is tuned to fit the results of state of the art density functional computations, and it is shown to accurately reproduce cohesive energies, bond lengths and vibrational properties of clusters. Moreover, it reproduces the marked increase of the molecular dipole moment with increasing water-water coordination. At variance from traditional polarisable models, the energy is an explicit function of the atomic coordinates, and does not require the minimisation of the electrostatic energy or the equalisation of the electron chemical potential, and thus is suitable for large-scale simulations in materials science and in bio-chemistry/bio-physics.