Single-crystal, polarized, Raman scattering study of the molecular and lattice vibrations for the energetic material cyclotrimethylene trinitramine

Authors

James C. Haycraft, University of Nebraska - Lincoln
Lewis L. Stevens, University of Nebraska - LincolnFollow
Craig J. Eckhardt, University of Nebraska - LincolnFollow

Date of this Version

9-1-2006

Comments

Published by Am Inst of Physics. J. Appl. Phys. 100, 053508 2006. Copyright 2006. Permission to use. http://www.aip.org/.

Abstract

The single-crystal, polarized, Raman spectra for cyclotrimethylene trinitramine (RDX) have been studied at room temperature and pressure over the region of 5–3400 cm^-1. While the observed Raman bands agree well with a previous Raman study, this work provides a consistent interpretation of the Raman spectra by assignment of fundamental modes, overtones, and combination bands. A total of 56 internal vibrations were observed, 36 of which were labeled as fundamental molecular vibrations. In addition, all 24 lattice optical phonons are identified. All six possible polarizations were probed to obtain the A_g, B_1g, B_2g, and B_3g symmetry modes for both the lattice and molecular modes. Finally, the importance of these phonons for coupling with “doorway” Raman-active modes of RDX is discussed in relation to proposed mechanisms for detonation initiation.