On the problem of the vibrational spectrum and structure of ice Ih: Lattice dynamical calculations

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Abstract
It is experimentally known that ice Ih is orientationally disordered. The vibrational spectrum has been previously interpreted by other authors in terms of a simplified point mass model. On the basis of this model long‐range forces, spectral activation by the disorder, fluctuating ordered polar domains, etc., were proposed. We present in this paper the results of a lattice dynamical treatment on a complete ordered model of ice Ih which includes the hydrogen atoms. A valence force field has been derived from optical and neutron spectra of H2O and D2O. The introduction of all the vibrational degrees of freedom and their possible interactions does affect the interpretation of the spectrum and the derived spectral conclusions. The interpretations of the spectral evidences on which the previous works were based are discussed.