Title :
Stretching vibration of the weak hydrogen bond in a terahertz spectrum
Author :
Takahashi, Masae ; Ishikawa, Yoichi ; Ito, Hiromasa
Author_Institution :
Grad. Sch. of Agric. Sci., Tohoku Univ., Sendai, Japan
Abstract :
We clarify stretching vibration of the weak hydrogen bond which appears in a low-temperature terahertz spectrum by dispersion-corrected first-principles calculation. The calculated frequencies and those relative intensities reproduce the observed spectrum to accuracy not more than 10 cm-1.
Keywords :
ab initio calculations; hydrogen bonds; terahertz wave spectra; vibrational states; dispersion corrected first principles calculation; low temperature terahertz spectrum; weak hydrogen bond stretching vibration; Bonding; Crystals; Discrete Fourier transforms; Dispersion; Hydrogen; Indium tin oxide; Vibrations;
Conference_Titel :
Infrared, Millimeter, and Terahertz Waves (IRMMW-THz), 2012 37th International Conference on
Conference_Location :
Wollongong, NSW
Print_ISBN :
978-1-4673-1598-2
Electronic_ISBN :
2162-2027
DOI :
10.1109/IRMMW-THz.2012.6380302
