Estimation of the interaction-induced effects on the far-infrared and infrared correlation functions of HCl dissolved in CCl4:: A molecular dynamics study

The molecular dynamics simulation technique was used to study the interaction-induced dipole contributions to the dipole time correlation functions, related to the far-infrared and infrared absorption spectra of HCl dissolved in CCl4 at liquid densities. The simulations presented here were based on an accurate effective potential model which was described in a previous treatment of this solution. The "dipole-induced dipole" as well as the "back-induced dipole", as interaction-induction mechanisms between solute and solvents, were applied in order to calculate the induced dipoles of the species in the solution.. The simulated dipole time correlation functions and spectral line shapes for far-infrared and infrared were compared with corresponding available experimental results and reasonable agreement was observed. It is found that the well-known interaction-induced dipole effects contribute insignificantly to the infrared, whereas they are not negligible in the case of the far-infrared absorption profile.