Quantum chemistry computing for terahertz spectra of fatty acid ester

Masamichi Kato, Satoshi Matsumoto

研究成果: Article査読

抄録

Quantum chemistry computing is applied to estimate the Terahertz spectra of Fatty Acid Ester, which has group vibrations caused by intermolecular interactions, three-dimensional structure of substances and so on. The conformation and distribution of the molecule are very important to predict terahertz absorption spectra. Since ester oil consists of various molecular structures, then Boltzmann statics is proposed to estimate the group vibration spectra in the paper. Measured spectrum approximately coincide with the simulation results. This method will be widely applicable to estimate the terahertz absorption properties.

本文言語English
ページ(範囲)234-241
ページ数8
ジャーナルIEEJ Transactions on Fundamentals and Materials
139
4
DOI
出版ステータスPublished - 2019 1 1

ASJC Scopus subject areas

  • 電子工学および電気工学

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