Title :
Absorption spectra of benzoic acid in the 5–15 THz range
Author :
Horvat, J. ; Lepodise, L.M. ; Lewis, R.A.
Author_Institution :
Inst. for Supercond. & Electron. Mater., Univ. of Wollongong, Wollongong, NSW, Australia
Abstract :
Absorption spectra of benzoic acid were measured between 5 and 15 THz. Hybrid DFT modeling does not reproduce the most intense absorption band at 8.61 THz. The same modeling on benzoic acid dimer reveals that the absorption bands at 8.61 and 12.7 THz occur because of inter-molecular in-plane and out-of-plane vibrations of the dimer, respectively. The hydrogen bond length in dimer changes for these modes.
Keywords :
hydrogen bonds; millimetre wave spectra; organic compounds; rotational-vibrational energy transfer; absorption bands; absorption spectra; benzoic acid; dimer; frequency 12.7 THz; frequency 8.61 THz; hybrid DFT modeling; hydrogen bond length; intermolecular in-plane vibrations; intermolecular out-of-plane vibrations; Absorption; Barium; Force; Geometry; Hydrogen; Numerical models; Vibrations;
Conference_Titel :
Infrared, Millimeter, and Terahertz waves (IRMMW-THz), 2014 39th International Conference on
Conference_Location :
Tucson, AZ
DOI :
10.1109/IRMMW-THz.2014.6956357
