Nw. Moriarty et G. Karlstrom, ELECTRIC-FIELD GRADIENT OF A WATER MOLECULE IN WATER - A COMBINED QUANTUM-CHEMICAL AND STATISTICAL-MECHANICAL TREATMENT, Chemical physics letters, 279(5-6), 1997, pp. 372-376
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.