The results of a low-temperature (15K) single crystal neutron diffraction study on light and heavy ice Ih are presented. The reduced thermal motions allow the analysis of the nature and magnitude of the molecular disorder in some detail. The disorder deformation densities show significant differences in H2O and D2O ice Ih indicating that heavy ice Ih is slightly less disordered (more structured) than light ice Ih. The absolute magnitude of the disorder can be deduced from the combination of spectroscopic and crystallographic data, and consistently D2O ice Ih is found to show the emaller disorder displacements. The introduction of molecular disorder leads to OH(D) distances in good agreement with recent quantum chemical calculations, while the theoretical estimate for the intermolecular hydrogen-bonded distances is clearly higher than the observed values indicating that the cooperativity of the hydrogen bonding has not been fully accounted for.
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