Journal
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS BRIEF COMMUNICATIONS & REVIEW PAPERS
Volume 45, Issue 5A, Pages 4170-4175Publisher
JAPAN SOC APPLIED PHYSICS
DOI: 10.1143/JJAP.45.4170
Keywords
terahertz vibration; phonon; normal vibrational calculation; molecular crystal; density functional theory calculation; first principles calculation; salicylic acid crystal
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The terahertz vibrational modes of crystalline salicylic acid at 1-6THz were investigated using a vibrational calculation method in which the diagonalization of force constant matrix was estimated by periodic density functional calculations. The result proved sufficient to enable the terahertz vibrational modes to be assigned to lattice modes at 32.2-64.9cm(-1) coupled with translational and rotational modes, intermolecular bending modes at 67.0-132.1cm(-1) including the torsion of carboxyl groups, and out-of-plane intramolecular bending modes at 162.0-175.4cm(-1). The theoretical model presented allows for the interpretation of the terahertz spectra of organic crystals with a hydrogen-bonded dimer lacking the molecular vibrations of a large amplitude, by including effects arising from crystal periodicity.
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