The terahertz frequency spectrum of pentaerythritol tetranitrate (PETN) is calculated using Discover with the COMPASS force field, CASTEP and PWscf. 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.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/cphc.200900548 | DOI Listing |
Publication Analysis
Top Keywords
normal modes
8
crystalline petn
8
calculation measurement
4
measurement terahertz
4
terahertz active
4
active normal
4
modes crystalline
4
petn terahertz
4
terahertz frequency
4
frequency spectrum
4
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!