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The FIR spectra of molecules contain absorption peaks that can serve to identify unknown, illicit or dangerous substances. However, it is still difficult to calculate the absorption spectra of biomolecules in the solid state. We examine the conditions under which a GAUSSIAN modeling becomes realistic by comparing THz TDS and FTIR measurements to DFT results for a set of test molecules.
Using THz time-domain and FTIR spectroscopy we measure the far-infrared absorption spectra of various biomolecular crystals with different numbers of hydrogen bonds of different strengths. The experimental data are compared to density functional theory calculations.
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