THz Deformation Modes in Hydrogen-bond Mediated Biomolecular Networks

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.