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Calculation and Measurement of Terahertz Active Normal Modes in Crystalline PETN
Author(s) -
Burnett Andrew D.,
Kendrick John,
Cunningham John E.,
Hargreaves Michael D.,
Munshi Tasmin,
Edwards Howell G. M.,
Linfield Edmund H.,
Davies A. Giles
Publication year - 2010
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900548
Subject(s) - castep , pentaerythritol tetranitrate , terahertz radiation , terahertz spectroscopy and technology , materials science , analytical chemistry (journal) , optoelectronics , molecular physics , chemistry , explosive material , band gap , organic chemistry
The terahertz frequency spectrum of pentaerythritol tetranitrate (PETN) is calculated using Discover1 with the COMPASS2 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.