Burnett, AD, Kendrick, J, Cunningham, JE et al. (5 more authors) (2010) Calculation and measurement of terahertz active normal modes in crystalline PETN. Chemphyschem, 11 (2). 368 - 378 . ISSN 1439-7641
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.
Metadata
| Authors/Creators: |
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| Keywords: | Crystallization, Models, Molecular, Molecular Structure, Pentaerythritol Tetranitrate, Propylene Glycols, Stereoisomerism, Temperature, Terahertz Spectroscopy, Thermodynamics |
| Dates: |
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| Institution: | The University of Leeds |
| Academic Units: | The University of Leeds > Faculty of Biological Sciences (Leeds) > School of Molecular and Cellular Biology (Leeds) The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Electronic & Electrical Engineering (Leeds) > Pollard Institute (Leeds) |
| Depositing User: | Symplectic Publications |
| Date Deposited: | 02 Nov 2011 17:33 |
| Last Modified: | 16 Sep 2016 14:09 |
| Published Version: | http://dx.doi.org/10.1002/cphc.200900548 |
| Status: | Published |
| Identification Number: | https://doi.org/10.1002/cphc.200900548 |
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