Assignment of terahertz vibrational modes of L-glutamine using density functional theory within generalized-gradient approximation<xref ref-type="fn" rid="cpb142875fn1">*</xref>

Assignment of terahertz vibrational modes of L-glutamine using density functional theory within generalized-gradient approximation*

Zhang Han^a), Zhang Zhao-Hui^a), Zhao Xiao-Yan†^a), Zhang Tian-Yao^a), Yan Fang^a), Shen Jiang^b)

The low-frequency region (0.3−2.6THz) of the standard molar absorption spectrum of Gln (top) compared with the simulated THz spectra of isolated-molecule model using B3LYP and that of solid-state model using GGA functionals, and the calculated IR intensities represented by vertical lines (bottom).