title: Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra.
abstract: Power spectra of several imidazolium-based ionic liquids, 1,3-dimethylimidazolium chloride, 1-ethyl-3-methylimidazolium thiocyanate, 1-ethyl-3-methylimidazolium dicyanamide 5, 1-butyl-3-methylimidazolium chloride, 1-butyl-3-methylimidazolium thiocyanate, and 1-butyl-3-methylimidazolium dicyanamide, are presented based on ab initio molecular dynamics simulations. They provide an alternative tool of analysis of several electronic structure-based properties, in particular, those related to the strength of hydrogen bonding in liquids. Moreover, they can be employed to interpret experimental IR or Raman spectra, avoiding the additional calculations required for theoretical IR or Raman spectra. The obtained power spectra are shown to be in good agreement with experimental spectra, and electronic structure properties related to them are analyzed. Further, there are indications for a locality of the power spectra on a relatively short time scale of ≈10 ps or system size of about 8 ion pairs as already speculated in previous work.
authors.affiliation: Max-Planck-Institut für Polymerforschung , Ackermannweg 10, D-55128 Mainz, Germany.
authors.forename: Katharina
authors.initials: K
authors.lastname: Wendler
authors.affiliation: Universität Leipzig , Linnéstraße 2, D-04103 Leipzig, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Brehm
authors.affiliation: Universität Leipzig , Linnéstraße 2, D-04103 Leipzig, Germany.
authors.forename: Friedrich
authors.initials: F
authors.lastname: Malberg
authors.affiliation: Universität Leipzig , Linnéstraße 2, D-04103 Leipzig, Germany.
authors.forename: Barbara
authors.initials: B
authors.lastname: Kirchner
authors.affiliation: Institute for Mathematics, Freie Universität Berlin , Arnimallee 6, D-14195 Berlin, Germany.
authors.forename: Luigi
authors.initials: L
authors.lastname: Delle Site