First principles calculation of terahertz vibrational modes of a disaccharide monohydrate crystal of lactose

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

Research output: Contribution to journalArticlepeer-review

22 Citations (Scopus)

Abstract

First-principles calculations of the crystalline vibrations of a lactose monohydrate crystal in the terahertz (THz) region were performed using periodic density functional theory calculations. The calculated vibrational modes in the THz region were derived from group motions with different sizes: molecules of lactose and crystal water, pyranose rings, and intramolecular frames. The intermolecular modes with large vibrational amplitude of lactose of 17.5-100.6cm~1 and of crystal-water of 136.1-237.7 cm-1 were clearly separated. This article especially refers to the intermolecular vibrational modes of crystal water with the THz absorption, which provide detectable spectral features of hydrated crystals.

Original languageEnglish
Pages (from-to)L1156-L1158
JournalJapanese Journal of Applied Physics, Part 2: Letters
Volume45
Issue number42-45
DOIs
Publication statusPublished - 2006 Nov 10

Keywords

  • Crystal water
  • Density functional theory calculation
  • Disaccharide
  • Hydrated crystal
  • Lactose
  • Terahertz
  • Vibration

ASJC Scopus subject areas

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

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