Abstract
Terahertz (THz) spectra of bentazon are determined within the range of
0.3-2.4 THz at room temperature. Density functional methods are used to compute the
THz spectra using three different programs: Gaussian03 for isolated-molecule form,
DMol3 and CRYSTAL09 for solid-state forms. Among the three, the computed THz
spectrum of CRYSTAL09 shows better bond length and angle agreements with X-ray
experimental results, and corresponds with observed THz experiment spectral
characteristics. The isolated-molecule vibrational mode values are less by half than
those derived from solid-state calculations. The last five peak positions of the two
solid-state computations coincide with each other. Moreover, all the experimental
THz absorption peaks are assigned by utilizing CRYSTAL09.
© 2011 Chinese Optics Letters
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