Simulating the vibrational spectra of ionic liquid systems: 1-Ethyl-3-methylimidazolium acetate and its mixtures

Martin Thomas, Martin Brehm, Oldamur Hollóczki, Zsolt Kelemen, László Nyulászi, Tibor Pasinszki, Barbara Kirchner

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The vibrational spectra of the ionic liquid 1-ethyl-3-methylimidazolium acetate and its mixtures with water and carbon dioxide are calculated using ab initio molecular dynamics simulations, and the results are compared to experimental data. The new implementation of a normal coordinate analysis in the trajectory analyzer TRAVIS is used to assign the experimentally observed bands to specific molecular vibrations. The applied computational approaches prove to be particularly suitable for the modeling of bulk phase effects on vibrational spectra, which are highly important for the discussion of the microscopic structure in systems with a strong dynamic network of intermolecular interactions, such as ionic liquids.

Original languageEnglish
Article number024510
JournalJournal of Chemical Physics
Issue number2
Publication statusPublished - Jul 14 2014


ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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