Calculation and Measurement of Terahertz Active Normal Modes in Crystalline PETN | Zendy

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

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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.

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