Electric field gradient of a water molecule in water. A combined quantum chemical and statistical mechanical treatment

The electric field gradients for several geometries of a water molecule in liquid water were determined. Hartree-Fock theory was used for one water molecule with the liquid provided by a statistical mechanical Monte Carlo bath of 89 water molecules. Polarization was included in the model. Two facts point to difficulties in the experimental or theoretical methods: the experimental results for Vzz(O) vary by 25% and the calculated Vzz(O) result is outside the experimental range by 15%.