OSA's Digital Library

Applied Spectroscopy

Applied Spectroscopy


  • Vol. 66, Iss. 10 — Oct. 1, 2012
  • pp: 1242–1248

Ground-State Features in the THz Spectra of Molecular Clusters of ?-HMX

Lulu Huang, Andrew Shabaev, Samuel G Lambrakos, and Lou Massa

Applied Spectroscopy, Vol. 66, Issue 10, pp. 1242-1248 (2012)

View Full Text Article

Acrobat PDF (536 KB)

Browse Journals / Lookup Meetings

Browse by Journal and Year


Lookup Conference Papers

Close Browse Journals / Lookup Meetings

Article Tools

  • Export Citation/Save Click for help


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.

Lulu Huang, Andrew Shabaev, Samuel G Lambrakos, and Lou Massa, "Ground-State Features in the THz Spectra of Molecular Clusters of ?-HMX," Appl. Spectrosc. 66, 1242-1248 (2012)

Sort:  Journal  |  Reset


References are not available for this paper.

Cited By

OSA is able to provide readers links to articles that cite this paper by participating in CrossRef's Cited-By Linking service. CrossRef includes content from more than 3000 publishers and societies. In addition to listing OSA journal articles that cite this paper, citing articles from other participating publishers will also be listed.

« Previous Article

OSA is a member of CrossRef.

CrossCheck Deposited