Abstract
<b>We present calculations of absorption spectra arising from molecular
vibrations at THz frequencies for molecular clusters of the explosive HMX using
density functional theory (DFT). The features of these spectra can be shown to
follow from the coupling of vibrational modes. In particular, the coupling among
ground-state vibrational modes provides a reasonable molecular-level
interpretation of spectral features associated with the vibrational modes of
molecular clusters. THz excitation from the ground state is associated with
frequencies that characteristically perturb molecular electronic states, in
contrast to frequencies, which are usually substantially above the mid-infrared
(mid-IR) range, that can induce appreciable electronic-state transition. Owing
to this characteristic of THz excitation, one is able to make a direct
association between local oscillations about ground-state minima of molecules,
either isolated or comprising a cluster, and THz absorption spectra. The DFT
software program GAUSSIAN was used for the calculations of the absorption
spectra presented here.</b>
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