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Comparative molecular dynamics simulations of a hexamer cluster of the proticionic liquid ethylammonium nitrate are performed using density functionaltheory (DFT) and density functional-based tight binding (DFTB) methods. Thefocus is on assessing the performance of the DFTB approach to describe thedynamics and infrared spectroscopic signatures of hydrogen bonding between theions. Average geometries and geometric correlations are found to be rathersimilar. The same holds true for the far-infrared spectral region. Differencesare more pronounced for the NH- and CH-stretching band, where DFTB predicts abroader intensity distribution. DFTB completely fails to describe thefingerprint range shaped by nitrate anion vibrations. Finally, chargefluctuations within the H-bonds are characterized yielding moderatedependencies on geometry. On the basis of these results, DFTB is recommend forthe simulation of H-bond properties of this type of ionic liquids.

Properties of Hydrogen Bonds in the Protic Ionic Liquid Ethylammonium Nitrate. DFT versus DFTB Molecular Dynamics