title: Simulating the vibrational spectra of ionic liquid systems: 1-ethyl-3-methylimidazolium acetate and its mixtures.
abstract: 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.
authors.affiliation: Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Beringstraße 4, 53115 Bonn, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Thomas
authors.affiliation: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Linnéstraße 2, 04103 Leipzig, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Brehm
authors.affiliation: Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Beringstraße 4, 53115 Bonn, Germany.
authors.forename: Oldamur
authors.initials: O
authors.lastname: Hollóczki
authors.affiliation: Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Szt. Gellért tér 4, 1111 Budapest, Hungary.
authors.forename: Zsolt
authors.initials: Z
authors.lastname: Kelemen
authors.affiliation: Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics, Szt. Gellért tér 4, 1111 Budapest, Hungary.
authors.forename: László
authors.initials: L
authors.lastname: Nyulászi
authors.affiliation: Department of Inorganic Chemistry, Institute of Chemistry, Eötvös Loránd University, Pázmány P. sétány 1/A, 1117 Budapest, Hungary.
authors.forename: Tibor
authors.initials: T
authors.lastname: Pasinszki
authors.affiliation: Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Beringstraße 4, 53115 Bonn, Germany.
authors.forename: Barbara
authors.initials: B
authors.lastname: Kirchner