Title :
Calculation of terahertz active normal modes in organic crystals
Author :
Burnett, Andrew D. ; Kendrick, John ; Cunningham, John E. ; Pearson, Arwen R. ; Linfield, Edmund H. ; Davies, A. Giles
Author_Institution :
Sch. of Electron. & Electr. Eng., Univ. of Leeds, Leeds, UK
Abstract :
Many organic compounds exhibit characteristic absorption features in the terahertz (THz) frequency range. Yet, the precise origin of these features is still, in most cases, unknown. This paper shows how solid-state density functional theory can be used to understand the origin of THz spectra in organic crystals, and calculate the THz active normal modes.
Keywords :
density functional theory; organic compounds; terahertz wave spectra; vibrational modes; absorption features; organic compounds; organic crystals; solid-state density functional theory; terahertz active normal modes; Chemicals; Compounds; Crystals; Explosives; Spectroscopy; Vibrations;
Conference_Titel :
Infrared Millimeter and Terahertz Waves (IRMMW-THz), 2010 35th International Conference on
Conference_Location :
Rome
Print_ISBN :
978-1-4244-6655-9
DOI :
10.1109/ICIMW.2010.5612759
