The Spatial Structure in Liquid Water

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Science  26 Aug 1994:
Vol. 265, Issue 5176, pp. 1219-1221
DOI: 10.1126/science.265.5176.1219


Liquid state structure has traditionally been characterized with the radial distribution functions between atoms. Although these functions are routinely available from x-ray diffraction and neutron scattering experiments or from computer simulations, they cannot be interpreted unambiguously to provide the spatial order in a molecular liquid. A direct approach to determining the spatial structure in the liquid state is demonstrated here. Three-dimensional maps representing the local atomic densities are presented for several water models. These spatial maps provide a picture of the short-range order in liquid water which reveals specific details of its local structure that are important in the understanding of its properties.