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There are various routes for deriving partial radial distribution functionsof disordered systems from experimental diffraction (and/or EXAFS) data. Due tolimitations and errors of experimental data, as well as to imperfections of theevaluation procedures, it is of primary importance to confirm that the endresult (partial radial distribution functions) and the primary information(diffraction data) are consistent with each other. We introduce a simpleapproach, based on Reverse Monte Carlo modelling, that is capable of assessingthis dilemma. As a demonstration, we use the most frequently cited set of"experimental" partial radial distribution functions on liquid water andinvestigate whether the 3 partials (O-O, O-H and H-H) are consistent with thetotal structure factor of pure liquid D_2O from neutron diffraction and that ofH_2O from X-ray diffraction. We find that while neutron diffraction on heavywater is in full agreement with all the 3 partials, the addition of X-raydiffraction data clearly shows problems with the O-O partial radialdistribution function. We suggest that the approach introduced here may also beused to establish whether partial radial distribution functions obtained fromstatistical theories of the liquid state are consistent with the measuredstructure factors.

condensed matter physics

An independent, general method for checking consistency between  diffraction data and partial radial distribution functions derived from them:  the example of liquid water