Theoretical analysis of the solid-state terahertz spectrum of the high explosive RDX

Damian G. Allis, J. Axel Zeitler, Philip F. Taday, Timothy M. Korter

Research output: Contribution to journalArticlepeer-review

56 Scopus citations

Abstract

The solid-state terahertz (THz) spectrum (2-120 cm-1) of α-form cyclotrimethylenetrinitramine (RDX) has been simulated using solid-state density functional calculations at a BP/DNP level of theory. BP/DNP features are in good agreement with both 298 K and a new 7 K polycrystalline RDX THz spectrum. The 7 K RDX spectrum is noteworthy for several mode shifts and spectral detail that greatly aids mode assignments. Previous RDX isolated-molecule calculations (with six calculated modes below 125 cm-1) are incapable of accurately predicting the numerous features in this region, highlighting the importance of solid-state theoretical methods for solid-state terahertz feature assignments.

Original languageEnglish (US)
Pages (from-to)84-89
Number of pages6
JournalChemical Physics Letters
Volume463
Issue number1-3
DOIs
StatePublished - Sep 22 2008

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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