DocumentCode
3279571
Title
Modelling the effect of hydrogen positions on the lattice dynamics calculations of terahertz spectra of benzoic acid
Author
Li, Ruoyu ; Day, Graeme M. ; Parrott, Edward P J ; Zeitler, J. Axel ; Gladden, Lynn F.
Author_Institution
Cavendish Lab., Univ. of Cambridge, Cambridge
fYear
2008
fDate
15-19 Sept. 2008
Firstpage
1
Lastpage
2
Abstract
Using the known crystal structure of benzoic acid, the impact of hydrogen disorder on the phonon modes and terahertz spectrum is systematically evaluated using computationally inexpensive rigid molecule atomistic lattice dynamics calculations. The predictions are compared to the measured terahertz spectra.
Keywords
lattice dynamics; organic compounds; phonons; terahertz wave spectra; benzoic acid; crystal structure; hydrogen positions; lattice dynamics; phonon modes; terahertz spectra; Atomic measurements; Bonding; Frequency; Hydrogen; Laboratories; Lattices; Periodic structures; Shape; Submillimeter wave measurements; Temperature;
fLanguage
English
Publisher
ieee
Conference_Titel
Infrared, Millimeter and Terahertz Waves, 2008. IRMMW-THz 2008. 33rd International Conference on
Conference_Location
Pasadena, CA
Print_ISBN
978-1-4244-2119-0
Electronic_ISBN
978-1-4244-2120-6
Type
conf
DOI
10.1109/ICIMW.2008.4665776
Filename
4665776
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