Calculation and Measurement of Terahertz Active Normal Modes in Crystalline PETN

Description

No / The terahertz frequency spectrum of pentaerythritol tetranitrate (PETN) is calculated using Discover[1] with the COMPASS[2] 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.

Links & Downloads

1. Burnett A, Kendrick J, Cunningham J, Hargreaves MD, Munshi T, Edwards HGM, Linfield EH and Davies GA (2010) Calculation and Measurement of Terahertz Active Normal Modes in Crystalline PETN. ChemPhysChem. 11(2): 368-378.
2. http://hdl.handle.net/10454/4624
3. https://doi.org/10.1002/cphc.200900548

Tags

Terahertz spectroscopy

DFT

PETN

Terahertz time-domain spectroscopy

Density functional theory

Explosives

Crystalline

Additional Fields

Identifer	oai:union.ndltd.org:BRADFORD/oai:bradscholars.brad.ac.uk:10454/4624
Date	January 2010
Creators	Burnett, A., Kendrick, John, Cunningham, J.E., Hargreaves, Michael D., Munshi, Tasnim, Edwards, Howell G.M., Linfield, E.H., Davies, G.A.
Source Sets	Bradford Scholars
Language	English
Detected Language	English
Type	Article, No full-text in the repository