Dipole moment of the water molecule in the condensed phase: a periodic Hartree-Fock estimate

The effective dipole moment of the water molecule in the condensed phase has been evaluated from the periodic Hartree-Fock wavefunctions of ice VIII and prototype structures by integrating the dipole moment function over atomic basins. The calculated values appear to be rather sensitive to the structure and lie in the range 2.23–2.73 D. The effective induced dipole moments are compared to self-polarization estimates using the SPC, TIP3P and TIP4P models. This set of calculations provides a benchmark for the quantum chemical modelling of surroundings.