The importance of polarizability: comparison of models of carbon disulphide in the ionic liquids [C1C1im][NTf2] and [C4C1im][NTf2]

Abstract

The local environment of CS₂ and in solution in two ionic liquids ([C₁C₁im][NTf₂] and [C₄C₁im][NTf₂]) are investigated by atomistic simulation and compared with that in neat CS₂. The intermolecular vibrational densities of states of CS₂ are calculated and compared with experimental OHD-RIKES spectra. The fair agreement of the results from solutions but poor agreement of the results from neat CS₂ suggest that while collective effects are unimportant in solutions, they have a major effect on the OHD-RIKES spectrum of neat CS₂. Comparing polarizable and unpolarizable models for CS₂ emphasizes the importance of polarizability in determining local structure.