Abstract
Comparative molecular dynamics simulations of a hexamer cluster of the protic ionic liquid ethylammonium nitrate are performed using density functional theory and density functional-based tight-binding (DFTB) methods. The focus is on assessing the performance of the DFTB approach to describe the dynamics and infrared spectroscopic signatures of hydrogen bonding between the ions. Average geometries and geometric correlations are found to be rather similar. The same holds true for the far-infrared spectral region. Differences are more pronounced for the NH- and CH-stretching bands, where DFTB predicts a broader intensity distribution. DFTB completely fails to describe the fingerprint range shaped by nitrate anion vibrations. Finally, charge fluctuations within the H bonds are characterized yielding moderate dependencies on geometry. On the basis of these results, DFTB is recommended for the simulation of H bond properties of this type of ionic liquid.
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