Article

Calculation and Measurement of Terahertz Active Normal Modes in Crystalline PETN

  1. Andrew D. Burnett Dr.1,
  2. John Kendrick Dr.2,
  3. John E. Cunningham Dr.1,
  4. Michael D. Hargreaves Dr.3,4,
  5. Tasmin Munshi Dr.3,
  6. Howell G. M. Edwards Prof.3,
  7. Edmund H. Linfield Prof.1,
  8. A. Giles Davies Prof.1

Article first published online: 4 JAN 2010

DOI: 10.1002/cphc.200900548

Issue

ChemPhysChem

ChemPhysChem

Volume 11, Issue 2, pages 368–378, February 1, 2010

Additional Information

How to Cite

Burnett, A. D., Kendrick, J., Cunningham, J. E., Hargreaves, M. D., Munshi, T., Edwards, H. G. M., Linfield, E. H. and Davies, A. G. (2010), Calculation and Measurement of Terahertz Active Normal Modes in Crystalline PETN. ChemPhysChem, 11: 368–378. doi: 10.1002/cphc.200900548

Author Information

  1. 1

    School of Electronic and Electrical Engineering, Institute of Microwaves and Photonics, University of Leeds, Leeds, LS2 9JT (UK), Fax: (+44) 113 343 7265

  2. 2

    Institute of Pharmaceutical Innovation, University of Bradford, Bradford, BD7 1DP (UK)

  3. 3

    Division of Chemical and Forensic Science, University of Bradford, Bradford, BD7 1DP (UK)

  4. 4

    Current address: LiteThru Ltd, Start Electron, Fermi Avenue, Harwell Science & Innovation Campus, Harwell, Oxfordshire, OX11 OQR (UK)

Publication History

  1. Issue published online: 26 JAN 2010
  2. Article first published online: 4 JAN 2010
  3. Manuscript Received: 14 JUL 2009

Funded by

  • Research Councils (UK) Basic Technology Programme
  • Engineering and Physical Sciences Research Council
  • EPSRC
  • Her Majesty’s Government Communication Centre
  • Defence Science and Technology Laboratory
  • Home Office Scientific Development Branch
  • European Community

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Keywords:

  • crystalline;
  • density functional theory;
  • explosives;
  • PETN;
  • terahertz time-domain spectroscopy

Graphical Abstract

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The terahertz spectra of pentaerythritol tetranitrate (PETN, see figure) is calculated using Discover with the COMPASS force field, CASTEP and PWscf. The calculations are compared to each other and to a terahertz (0.3–3 THz) spectra of crystalline PETN recorded at 4 K. A number of analysis methods have been used to characterise the calculated normal modes.

Abstract

The terahertz frequency spectrum of pentaerythritol tetranitrate (PETN) is calculated using Discover1 with the COMPASS2 force field, CASTEP[3] and PWscf.4 The calculations are compared to each other and to terahertz spectra (0.3–3 THz) of crystalline PETN recorded at 4 K. A number of analysis methods are used to characterise the calculated normal modes.

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