Calculation and measurement of terahertz active normal modes in crystalline PETN

Andrew D Burnett; John Kendrick; John E Cunningham; Michael D Hargreaves; Tasmin Munshi; Howell G M Edwards; Edmund H Linfield; A Giles Davies

doi:10.1002/cphc.200900548

Calculation and measurement of terahertz active normal modes in crystalline PETN

Chemphyschem. 2010 Feb 1;11(2):368-78. doi: 10.1002/cphc.200900548.

Authors

Andrew D Burnett¹, John Kendrick, John E Cunningham, Michael D Hargreaves, Tasmin Munshi, Howell G M Edwards, Edmund H Linfield, A Giles Davies

Affiliation

¹ School of Electronic and Electrical Engineering, Institute of Microwaves and Photonics, University of Leeds, Leeds, LS2 9JT, UK. [email protected]

PMID: 20049763
DOI: 10.1002/cphc.200900548

Abstract

The terahertz frequency spectrum of pentaerythritol tetranitrate (PETN) is calculated using Discover with the COMPASS force field, CASTEP and PWscf. 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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Crystallization*
Models, Molecular
Molecular Structure
Pentaerythritol Tetranitrate / chemistry*
Propylene Glycols / chemistry
Stereoisomerism
Temperature
Terahertz Spectroscopy / methods*
Thermodynamics

Substances

Propylene Glycols
Pentaerythritol Tetranitrate
pentaerythritol