Assignment of terahertz vibrational modes of L-glutamine using density functional theory within generalized-gradient approximation |
Calculated displacement vectors for the three most intense modes of the WC functional. The 1.44 THz mode (a) is a top view of the unit cell in Fig. 4(a) ; the 2.11 THz (b), and 2.47 THz modes (c) are viewed perpendicular to the paper. |