title: Application of THz Vibrational Spectroscopy to Molecular Characterization and the Theoretical Fundamentals: An Illustration Using Saccharide Molecules.
abstract: This work illustrates several theoretical fundamentals for the application of THz vibrational spectroscopy to molecular characterization in the solid state using two different types of saccharide systems as examples. Four subjects have been specifically addressed: (1) the qualitative differences in the molecular vibrational signatures monitored by THz and mid-IR vibrational spectroscopy; (2) the selection rules for THz vibrational spectroscopy as applied to crystalline and amorphous systems; (3) a normal mode simulation, using α-l-xylose as an example; and (4) a rigorous mode analysis to quantify the percentage contributions of the intermolecular and intramolecular vibrations to the normal mode of interest.
authors.affiliation: Molecular Photoscience Research Center, Kobe University, Kobe, 657-8501, Japan.
authors.forename: Feng
authors.initials: F
authors.lastname: Zhang
authors.affiliation: Center for Condensed Matter Sciences, National, Taiwan) University, 1 Roosevelt Rd. Sec. 4, Taipei, 10617, Taiwan.
authors.forename: Houng-Wei
authors.initials: HW
authors.lastname: Wang
authors.affiliation: Molecular Photoscience Research Center, Kobe University, Kobe, 657-8501, Japan.
authors.forename: Keisuke
authors.initials: K
authors.lastname: Tominaga
authors.affiliation: Center for Condensed Matter Sciences, National, Taiwan) University, 1 Roosevelt Rd. Sec. 4, Taipei, 10617, Taiwan.
authors.forename: Michitoshi
authors.initials: M
authors.lastname: Hayashi
authors.affiliation: Graduate School of Science, Technology and Innovation, Kobe University, Kobe, 657-8501, Japan.
authors.forename: Tomohisa
authors.initials: T
authors.lastname: Hasunuma
authors.affiliation: Graduate School of Science, Technology and Innovation, Kobe University, Kobe, 657-8501, Japan.
authors.forename: Akihiko
authors.initials: A
authors.lastname: Kondo
mesh_terms: D055068:Terahertz Spectroscopy; D014732:Vibration; D014994:Xylose / Q000737:chemistry*
chemical_list: D014994:Xylose
keywords: ab initio calculations; global-structural indicator; molecular identification; normal mode assignment; terahertz mode; vibrational spectroscopy