Nw. Moriarty et G. Karlstrom, GEOMETRY OPTIMIZATION OF A WATER MOLECULE IN WATER - A COMBINED QUANTUM-CHEMICAL AND STATISTICAL-MECHANICAL TREATMENT, The Journal of chemical physics, 106(15), 1997, pp. 6470-6474
A Hartree-Fock optimized geometry for a water molecule in a statistica
l mechanical Monte Carlo bath of 89 water molecules was determined usi
ng a polarization model. Both the O-H bond lengths and angle HOH bond
angle were found to increase from the gas to the liquid phase. The bon
d length increase is in good agreement with recent neutron diffraction
results; liquid water is closer in bond length to gas phase water tha
n ice. In combination with the optimized angle HOH bond angle approach
ing tetrahedral, the conclusion is that quadrupole moment dominates th
e water geometry in the liquid phase. (C) 1997 American Institute of P
hysics.