Evaluating london dispersion force corrections in crystalline nitroguanidine by terahertz spectroscopy

Thomas R. Juliano, Matthew D. King, Timothy M. Korter

Research output: Contribution to journalArticle

14 Scopus citations

Abstract

The low-frequency vibrations of the crystalline explosive nitroguanidine have been investigated using pulsed terahertz (THz) spectroscopy (10 to 100 cm-1 ) and analyzed with solid-state density functional theory simulations. The THz spectrum recorded at 78 K exhibited five distinct absorptions that have been successfully assigned using PBE/cc-pVTZ augmented with semi-empirical London force dispersion corrections. This computational investigation of the nitroguanidine structure and dynamics in the solid-state also included a study of the utilized dispersion force correction parameters, resulting in the development of new values for use in the analysis and prediction of the THz spectra of molecular solids. The applied models enabled the observed spectral absorptions to be assigned to external rigid rotations and translations of the molecules in the crystal. The assignments were further validated by a complementary study of perdeuterated nitroguanidine.

Original languageEnglish (US)
Article number6502295
Pages (from-to)281-287
Number of pages7
JournalIEEE Transactions on Terahertz Science and Technology
Volume3
Issue number3
DOIs
StatePublished - 2013

Keywords

  • Explosive
  • far-infrared
  • intermolecular forces
  • low-frequency vibrations

ASJC Scopus subject areas

  • Radiation
  • Electrical and Electronic Engineering

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