Quantum chemistry computing for terahertz spectra of fatty acid ester

Masamichi Kato, Satoshi Matsumoto

研究成果: Article査読

1 被引用数 (Scopus)

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, Boltzmann statics is proposed to estimate the group vibration spectra in the paper. Measured spectrum approximately coincides 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)3-11
ページ数9
ジャーナルElectronics and Communications in Japan
102
7
DOI
出版ステータスPublished - 2019 7

ASJC Scopus subject areas

  • 信号処理
  • 物理学および天文学(全般)
  • コンピュータ ネットワークおよび通信
  • 電子工学および電気工学
  • 応用数学

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