ESTIMATION OF THE CANCELLATION EFFECTS IN INTERACTION-INDUCED FAR-IR SPECTRA OF LIQUID-MIXTURES VIA MD SIMULATION - APPLICATION TO THE CCL4CS2 MIXTURE AT DIFFERENT MOLE FRACTIONS/
J. Samios et U. Mittag, ESTIMATION OF THE CANCELLATION EFFECTS IN INTERACTION-INDUCED FAR-IR SPECTRA OF LIQUID-MIXTURES VIA MD SIMULATION - APPLICATION TO THE CCL4CS2 MIXTURE AT DIFFERENT MOLE FRACTIONS/, Journal of physical chemistry, 98(8), 1994, pp. 2033-2037
A molecular dynamics simulation study of the far-infrared spectra in l
iquid mixture CCl4/CS2 at three mole fractions of CCl4 is reported. Th
e total induced dipole correlation function C-M(t) was Separated into
the total C-s(t) self- and total C-+(t) cross-correlation functions. F
urthermore, 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 o
f CCl4. A more detailed separation of the correlation function C-M(t)
into the many-body microcorrelation functions revealed large cancellat
ion 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 experiment
al results.