First principles analysis of the terahertz spectrum of PETN

Damian G. Allis, Darya A. Prokhorova, Anna M. Fedor, Timothy Michael Korter

Research output: Chapter in Book/Report/Conference proceedingConference contribution

10 Citations (Scopus)

Abstract

This paper focuses on the establishment of methodologies for the successful application of first principles theoretical analyses in the understanding of the terahertz spectroscopy of molecular solids, particularly high-energy materials. A solid-state density functional theoretical study has been performed on the high explosive pentaerythritol tetranitrate (PETN) in order to address the relationships between the choice of computational parameters and the predictions of molecular and solid-state properties, such as molecular geometries, intermolecular interactions within the crystal cell, charge distributions, and solid-state vibrations in the terahertz (3 to 200 cm -1) region. This investigation has lead to the conclusion that the BP functional has the best overall performance and the choice of basis set is the most critical theoretical variable. Varying other parameters such as grid size, orbital cut-off, and convergence criteria lead to negligible differences among the calculations.

Original languageEnglish (US)
Title of host publicationProceedings of SPIE - The International Society for Optical Engineering
Volume6212
DOIs
StatePublished - 2006
EventTerahertz for Military and Security Applications IV - Kissimmee, FL, United States
Duration: Apr 17 2006Apr 18 2006

Other

OtherTerahertz for Military and Security Applications IV
CountryUnited States
CityKissimmee, FL
Period4/17/064/18/06

Fingerprint

PETN
solid state
Terahertz spectroscopy
charge distribution
Charge distribution
cut-off
grids
methodology
orbitals
vibration
geometry
predictions
cells
spectroscopy
Crystals
crystals
Geometry
interactions
energy

Keywords

  • Density functional theory
  • Explosives
  • Far-infrared
  • Pentaerythritol tetranitrate
  • Terahertz spectroscopy

ASJC Scopus subject areas

  • Electrical and Electronic Engineering
  • Condensed Matter Physics

Cite this

Allis, D. G., Prokhorova, D. A., Fedor, A. M., & Korter, T. M. (2006). First principles analysis of the terahertz spectrum of PETN. In Proceedings of SPIE - The International Society for Optical Engineering (Vol. 6212). [62120F] https://doi.org/10.1117/12.665787

First principles analysis of the terahertz spectrum of PETN. / Allis, Damian G.; Prokhorova, Darya A.; Fedor, Anna M.; Korter, Timothy Michael.

Proceedings of SPIE - The International Society for Optical Engineering. Vol. 6212 2006. 62120F.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Allis, DG, Prokhorova, DA, Fedor, AM & Korter, TM 2006, First principles analysis of the terahertz spectrum of PETN. in Proceedings of SPIE - The International Society for Optical Engineering. vol. 6212, 62120F, Terahertz for Military and Security Applications IV, Kissimmee, FL, United States, 4/17/06. https://doi.org/10.1117/12.665787
Allis DG, Prokhorova DA, Fedor AM, Korter TM. First principles analysis of the terahertz spectrum of PETN. In Proceedings of SPIE - The International Society for Optical Engineering. Vol. 6212. 2006. 62120F https://doi.org/10.1117/12.665787
Allis, Damian G. ; Prokhorova, Darya A. ; Fedor, Anna M. ; Korter, Timothy Michael. / First principles analysis of the terahertz spectrum of PETN. Proceedings of SPIE - The International Society for Optical Engineering. Vol. 6212 2006.
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