May 7, 2006
Journal Article

The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer Dipole Moment Surface in classical interaction potentials

Abstract

The implementation of the physically accurate non-linear dipole moment surface of the water monomer in the context of an interaction potential results in the only classical potential, which reproduces the experimentally observed increase of the monomer bend angle in ice Ih from its value in the gas phase. This is in contrast to all other classical potentials, which predict a decrease of the monomer bend angle in ice Ih from the gas phase value. Our approach suggests a new paradigm in the development of classical potential models of water that are used to describe condensed aqueous environments and the local structure of water around biomolecules. Battelle operates PNNL for the US DOE.

Revised: April 27, 2011 | Published: May 7, 2006

Citation

Fanourgakis G.S., and S.S. Xantheas. 2006. The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer Dipole Moment Surface in classical interaction potentials. Journal of Chemical Physics 124, no. 17:Art. no. 174504. PNNL-SA-48164.