Calculation and measurement of terahertz active normal modes in crystalline PETN.
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.
Burnett
Andrew D
AD
School of Electronic and Electrical Engineering, Institute of Microwaves and Photonics, University of Leeds, Leeds, LS2 9JT, UK. A.D.Burnett@leeds.ac.uk
Kendrick
John
J
Cunningham
John E
JE
Hargreaves
Michael D
MD
Munshi
Tasmin
T
Edwards
Howell G M
HG
Linfield
Edmund H
EH
Davies
A Giles
AG
D003460:Crystallization; D008958:Models, Molecular; D015394:Molecular Structure; D010417:Pentaerythritol Tetranitrate / Q000737:chemistry*; D011409:Propylene Glycols / Q000737:chemistry; D013237:Stereoisomerism; D013696:Temperature; D055068:Terahertz Spectroscopy / Q000379:methods*; D013816:Thermodynamics
D011409:Propylene Glycols; D010417:Pentaerythritol Tetranitrate; C008783:pentaerythritol