Extensive tests on the application of reverse Monte Carlo modelling to single-crystal neutron diffuse scattering from ice Ih

Single-crystal diffuse scattering Contains a great deal of information on instantaneous atomic positions, and hence on local correlations, static disorder and thermal motion of the atoms. In an attempt to extract as much of this information as possible, a reverse Monte Carlo technique, RMCX, was specially developed. The present paper reports the results of some tests on this technique. It has been found that the results are strongly dependent on the initial molecular geometry and the Q-resolution of the data.