Molecular dynamics simulations of the depolarized light scattering spectra of liquid OCS in comparison with experiment and simulations of CO2 and CS2

Abstract

Molecular dynamics computer simulation was used to study depolarized light scattering in liquid OCS at temperatures of 170, 243, and 298 K. Applying the first-order dipole-induced dipole model for the interaction-induced polarizabilities, the time correlation functions and spectral line shapes corresponding to the depolarized Rayleigh and nonvibrational contributions to the symmetric stretch (ν1) mode Raman spectra were calculated. The results were compared with experimental findings and simulations on the liquids CO2 and CS2. We find that the OCS simulations reflect the main spectral features in satisfactory agreement with experiment and that an intermediate position concerning all the studied particularities is assigned to liquid OCS between CO2 and CS2. For these three liquids the difference correlation functions between Rayleigh and Raman light scattering were computed and discussed in terms of their component many-body contributions.