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

Ruth M. Lynden-Bell, Edward L. Quitevis

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

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.

Original languageEnglish
Pages (from-to)16535-16543
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number24
DOIs
StatePublished - 2016

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