ESTIMATION OF THE CANCELLATION EFFECTS IN INTERACTION-INDUCED FAR-IR SPECTRA OF LIQUID-MIXTURES VIA MD SIMULATION - APPLICATION TO THE CCL4/CS2 MIXTURE AT DIFFERENT MOLE FRACTIONS

A molecular dynamics simulation study of the far-infrared spectra in liquid mixture CCl4/CS2 at three mole fractions of CCl4 is reported. The total induced dipole correlation function C-M(t) was Separated into the total C-s(t) self- and total C-+(t) cross-correlation functions. Furthermore, the functions C-s(t) were analyzed in terms of the partial self-correlation functions C-s(A)(t), C-s(B)(t) (A = CCl4, B = CS2), and they have been calculated separately at different concentrations of CCl4. A more detailed separation of the correlation function C-M(t) into the many-body microcorrelation functions revealed large cancellation effects for the contributions of these functions, which have been found to be dependent on the mole fraction. The obtained far-infrared spectra lie within the frequency range of the corresponding experimental results.