Structure and dynamics of associated molecular systems. IV. The orientationally disordered phase I of solid DCl

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Abstract
Two recently proposed models for the intermolecular interaction between hydrogen chloride molecules have been used in a molecular dynamics simulation of the plastic crystal phase I of DCl. The simulated static structure factors are compared with neutron scattering data. Of the two models considered, only that which incorporates an explicit hydrogen bond interaction is able to account for the observed structure. For this model, examination of the deuteron motion reveals that rotational diffusion proceeds predominantly via 60 ° flips of the molecules. The dynamical structure factor has been calculated for selected values of the momentum transfer together with the power spectra associated with the autocorrelation functions of the center of mass and angular velocities. The results are discussed in the light of inelastic neutron scattering data.