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Calculation and Measurement of Terahertz Active Normal Modes in Crystalline PETN

✍ Scribed by Andrew D. Burnett; John Kendrick; John E. Cunningham; Michael D. Hargreaves; Tasmin Munshi; Howell G. M. Edwards; Edmund H. Linfield; A. Giles Davies

Publisher: John Wiley and Sons
Year: 2010
Tongue: English
Weight: 714 KB
Volume: 11
Category: Article
ISSN: 1439-4235
DOI: 10.1002/cphc.200900548

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✦ Synopsis

Abstract

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.

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