Geometry optimazation of a water molecule in water. A combined quantum chemical and statistical

Moriarty, Nigel W.; Karlstrom, Gunnar
April 1997
Journal of Chemical Physics;4/15/1997, Vol. 106 Issue 15, p6470
Academic Journal
Determines a Hartree-Fock optimized geometry for a water molecule in a statistical mechanical Monte Carlo bath of water molecules using a polarization model. Increase in bond lengths and angle from the gas to the liquid phase; Neutron diffraction results; Quadrupole moment in the water geometry in the liquid phase.


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