Raman Scattering from CO 2 : A Computer Simulation Investigation of the Effects of Polarizability and Potential Models

Molecular-dynamics simulations of fluid CO 2 at ρ = 22.37 mol/liter and T ≃ 263 K are performed to investigate the interaction potential and polarizability model dependence of the zero and second moments of Raman spectra. It is shown that different polarizability models, namely point centred and point atomic approximations, can affect significantly relevant integral properties, but a variation in the opposite sense can occur by changing the potential model. The comparison between simulated quantities and the corresponding ones calculated in the low-density limit, underlines the essential role played by the intermolecular potential in determining the amount of induced scattering.