A Molecular Dynamics Study of the Interaction-Induced Effects on the Far-Infrared and Infrared Spectrum of HCl Dissolved in CCl_4

摘要

The molecular dynamics simulation technique was used to study the interaction-induced dipole contributions in terms of "dipole-induced dipole" and "back-induced dipole" mechanisms between solute and solvents,. 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.