Intermediate-range order in water ices: Nonresonant inelastic x-ray scattering measurements and real-space full multiple scattering calculations

We report measurements of the nonresonant inelastic x-ray scattering (NRIXS) from the O 1s orbitals in ice Ih, and also report calculations of the corresponding spectra for ice Ih and several other phases of water ice. We find that the intermediate-energy fine structure may be calculated well using an ab initio real-space full multiple scattering approach and that it provides a strong fingerprint of the intermediate-range order for some ice phases. Both experiment and theory find that the intermediate-range fine structure, unlike the near-edge structure, is independent of momentum transfer (q) to very high q. These results have important consequences for future NRIXS measurements of high-pressure phases of ice.