Density Functional Dependence in the Theoretical Analysis of the Terahertz Spectrum of the Illicit Drug MDMA (Ecstasy)

[摘要]：In this paper, the experimental terahertz (THz) spectrum of the illicit drug 3, 4-methylenedioxymethamphetamine hydrochloride (MDMA. HCl, C11H16O2N+center dot Cl-) has been rigorously modeled using solid-state density functional theory (DFT). The compound

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