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Calculation and Measurement of Terahertz Active Normal Modes in Crystalline PETN

By A. Burnett, John Kendrick, J.E. Cunningham, Michael D. Hargreaves, Tasnim Munshi, Howell G.M. Edwards, E.H. Linfield and G.A. Davies

Abstract

NoThe 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

Topics: Terahertz spectroscopy, ; DFT, ; PETN, ; Terahertz time-domain spectroscopy, ; Density functional theory, ; Explosives, ; Crystalline
Year: 2010
DOI identifier: 10.1002/cphc.200900548
OAI identifier: oai:bradscholars.brad.ac.uk:10454/4624
Provided by: Bradford Scholars
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