First Principles Calculation of Terahertz Vibrational Modes of a Disaccharide Monohydrate Crystal of Lactose

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 17.5–100.6 cm-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.