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
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;
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
DOI :
10.1109/ICIMW.2008.4665776
