The spatial structure in liquid water

Science. 1994 Aug 26;265(5176):1219-21. doi: 10.1126/science.265.5176.1219.

Abstract

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.