Molecular dynamics calculations for HCl in a matrix of solid Ar

Abstract

We present the results of molecular dynamics calculations on HCl molecules, matrix-isolated in solid fcc argon, using the recently proposed M2 potential of Hutson and Howard. The power spectrum of the centre of mass velocity autocorrelation function of the HCl molecules is in good agreement with the experimental far infrared spectrum. Although there is considerable rotational motion of the HCl molecules, the Cl-H bond vector shows a preference for the crystallographic ⟨111⟩ direction rather than the ⟨110⟩ direction suggested by the dimer structure.

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Michael L. Klein

NSERC Fellow 1981‐1983