Calculation and Measurement of Terahertz Active Normal Modes in Crystalline PETN
Burnett, A. Kendrick, John Cunningham, J.E. Hargreaves, Michael D. Munshi, Tasnim Edwards, Howell G.M. Linfield, E.H. Davies, G.A.
Burnett, A.
Kendrick, John
Cunningham, J.E.
Hargreaves, Michael D.
Munshi, Tasnim
Edwards, Howell G.M.
Linfield, E.H.
Davies, G.A.
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2010
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Abstract
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.
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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.
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