Terahertz vibrational modes of crystalline salicylic acid by numerical model using periodic density functional theory

Shigeki Saito, Talgat M. Inerbaev, Hiroshi Mizuseki, Nobuaki Igarashi, Yoshiyuki Kawazoe

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19 Citations (Scopus)

Abstract

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 32.2-64.9 cm-1 coupled with translational and rotational modes, intermolecular bending modes at 67.0-132.1 cm-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.

Original languageEnglish
Pages (from-to)4170-4175
Number of pages6
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume45
Issue number5 A
DOIs
Publication statusPublished - 2006 May 9

Keywords

  • Density functional theory calculation
  • First principles calculation
  • Molecular crystal
  • Normal vibrational calculation
  • Phonon
  • Salicylic acid crystal
  • Terahertz vibration

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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