TY - JOUR
T1 - The dispersion correction and weak-hydrogen-bond network in low-frequency vibration of solid-state salicylic acid
AU - Takahashi, Masae
AU - Ishikawa, Yoichi
AU - Ito, Hiromasa
N1 - Funding Information:
The research was supported by (JSPS) Grant-in-Aid for Scientific Research (C) (Grant No. 22550003).
PY - 2012/4/2
Y1 - 2012/4/2
N2 - We perform the dispersion-corrected first-principles calculations of vibrational absorption and the far-infrared (terahertz) spectroscopic experiments at different temperature to examine the effect of weak-hydrogen-bond network on the low-frequency vibrations of solid-state salicylic acid. By dispersion correction, calculated frequencies improve especially in the intermonomer torsion and interdimer translational modes which are closely related to the weak hydrogen bonds. The calculated frequencies and their relative intensities reproduce the observed spectrum in the accuracy of 10 cm -1 or less. Weak-hydrogen-bond network causes a large frequency shift of out-of-plane intermonomer modes and enhances interdimer translational modes accompanied by the O⋯H stretching vibrations.
AB - We perform the dispersion-corrected first-principles calculations of vibrational absorption and the far-infrared (terahertz) spectroscopic experiments at different temperature to examine the effect of weak-hydrogen-bond network on the low-frequency vibrations of solid-state salicylic acid. By dispersion correction, calculated frequencies improve especially in the intermonomer torsion and interdimer translational modes which are closely related to the weak hydrogen bonds. The calculated frequencies and their relative intensities reproduce the observed spectrum in the accuracy of 10 cm -1 or less. Weak-hydrogen-bond network causes a large frequency shift of out-of-plane intermonomer modes and enhances interdimer translational modes accompanied by the O⋯H stretching vibrations.
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U2 - 10.1016/j.cplett.2012.02.034
DO - 10.1016/j.cplett.2012.02.034
M3 - Article
AN - SCOPUS:84858753495
VL - 531
SP - 98
EP - 104
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -