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Structure and dynamics of associated molecular systems. III. Computer simulation of liquid hydrogen chloride

1980; American Institute of Physics; Volume: 72; Issue: 10 Linguagem: Inglês

10.1063/1.438989

1520-9032

Ian R. McDonald, Séamus F. O’Shea, David G. Bounds, Michael L. Klein,

Solid-state spectroscopy and crystallography

Several models for the interaction between hydrogen chloride molecules have been used in molecular dynamics simulations of the liquid. The models give rise to liquids in which molecules pack in very different fashions. In the absence of any experimental data on the liquid structure, it is difficult to argue strongly in favor of any particular model. However, the results on the liquid, when combined with solid state data, seem to favor those models which incorporate a weak but well-defined hydrogen bond.