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Calculation and measurement of terahertz active normal modes in crystalline PETN.

Burnett, AD, Kendrick, J, Cunningham, JE, Hargreaves, MD, Munshi, T, Edwards, HG, Linfield, EH and Davies, AG (2010) Calculation and measurement of terahertz active normal modes in crystalline PETN. Chemphyschem, 11 (2). 368 - 378 . ISSN 1439-7641

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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.

Item Type: Article
Keywords: Crystallization, Models, Molecular, Molecular Structure, Pentaerythritol Tetranitrate, Propylene Glycols, Stereoisomerism, Temperature, Terahertz Spectroscopy, Thermodynamics
Academic Units: The University of Leeds > Faculty of Biological Sciences (Leeds) > Institute of Molecular and Cellular Biology (Leeds)
The University of Leeds > Faculty of Engineering (Leeds) > School of Electronic & Electrical Engineering (Leeds) > Institute of Microwaves and Photonics (Leeds)
Depositing User: Symplectic Publications
Date Deposited: 02 Nov 2011 17:33
Last Modified: 08 Feb 2013 17:34
Published Version: http://dx.doi.org/10.1002/cphc.200900548
Status: Published
Identification Number: 10.1002/cphc.200900548
URI: http://eprints.whiterose.ac.uk/id/eprint/43357

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