MOLECULAR-DYNAMICS SIMULATION OF HCL IN LIQUID AR

Molecular dynamics simulations of one HCl molecule in liquid Ar at thr ee different thermodynamic states have been carried out. The dynamic p roperties of both the solute molecule and solvent atoms are discussed. Results for Ar in the first solvation shell of HCl are compared with those for atoms in the bulk. The study includes radial distribution fu nctions, residence times, velocity autocorrelation functions, spectral densities, self - diffusion coefficients, reorientational time correl ation functions and infrared spectra.