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 molecul e in liquid water were determined. Hartree-Fock theory was used for on e water molecule with the liquid provided by a statistical mechanical Monte Carlo bath of 89 water molecules. Polarization was included in t he model. Two facts point to difficulties in the experimental or theor etical methods: the experimental results for V-zz(O) vary by 25% and t he calculated V-zz(O) result is outside the experimental range by 15%. (C) 1997 Published by Elsevier Science B.V.