Quantum chemistry computing for terahertz spectra of fatty acid ester

Masamichi Kato, Satoshi Matsumoto

研究成果: Article

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.

元の言語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
発行部数4
DOI
出版物ステータスPublished - 2019 1 1

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Quantum chemistry
Fatty acids
Esters
Molecular structure
Conformations
Absorption spectra
Molecules
Oils

ASJC Scopus subject areas

  • Electrical and Electronic Engineering

これを引用

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KW - Quantum chemistry computing

KW - Terahertz

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