DocumentCode
153279
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
fYear
2014
fDate
14-19 Sept. 2014
Firstpage
1
Lastpage
2
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;
fLanguage
English
Publisher
ieee
Conference_Titel
Infrared, Millimeter, and Terahertz waves (IRMMW-THz), 2014 39th International Conference on
Conference_Location
Tucson, AZ
Type
conf
DOI
10.1109/IRMMW-THz.2014.6956357
Filename
6956357
Link To Document