First principles analysis of the terahertz spectrum of PETN

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

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

10 Scopus citations

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 publicationTerahertz for Military and Security Applications IV
DOIs
StatePublished - Aug 29 2006
EventTerahertz for Military and Security Applications IV - Kissimmee, FL, United States
Duration: Apr 17 2006Apr 18 2006

Publication series

NameProceedings of SPIE - The International Society for Optical Engineering
Volume6212
ISSN (Print)0277-786X

Other

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

Keywords

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

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Applied Mathematics
  • Electrical and Electronic Engineering

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