Abstract
Decoding the terahertz (THz) spectrum of allantoin crystal measured by terahertz time-domain spectroscopy (THz-TDS) is implemented via density functional theory (DFT), potential energy distribution (PED), and energy decomposition analysis based on molecular forcefield (EDA-FF). The theoretical simulation indicates DFT combined with the cluster model could predict a certain absorption peak of the THz spectrum. The PED shows vibrational modes of allantoin cluster are bond angle bending and dihedral twist. The EDA-FF indicates the contribution of dispersion to the total interaction energy of allantoin cluster is greater than that of electrostatic interaction.
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