Friday, 22 July 2011

Terahertz absorption spectra of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) polymorphs

Christopher T. Konek, Brian P. Mason, Joseph P. Hooper, Chad A. Stoltz and John Wilkinson
Indian Head, Naval Surface Warfare Center, 4104 Evans Way, Suite 102, Indian Head, MD 20640, USA


Interest in terahertz spectroscopy of organic compounds has been driven by its potential utility as a stand-off detection technology for explosives. Much work has focused on identifying the spectral signatures of explosives compounds and understanding the molecular origin of the complex, low-frequency modes in the terahertz regime. We present distinct absorption spectra in the terahertz region for polymorphs of the secondary high explosive 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX). For α-HMX, we couple experiments to solid-state density functional perturbation theory (DFPT) calculations, and find excellent agreement. This work underlines the importance of careful sample preparation when examining spectra and comparing experimental work with calculations.

Graphical abstract

HMX polymorphs are investigated with terahertz spectroscopy. We demonstrate good agreement between DFPT calculation and the experimental spectrum of α-HMX.

Note from the Blog's Editor: Measurements in this paper were done using TeraView's Spectra 3000.