Quantum chemistry computing for terahertz spectra of fatty acid ester

Masamichi Kato, Satoshi Matsumoto

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)234-241
Number of pages8
JournalIEEJ Transactions on Fundamentals and Materials
Volume139
Issue number4
DOIs
Publication statusPublished - 2019 Jan 1

Fingerprint

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

Keywords

  • Conformation
  • Ester-based insulating oil
  • Fatty acid ester
  • Quantum chemistry computing
  • Terahertz

ASJC Scopus subject areas

  • Electrical and Electronic Engineering

Cite this

Quantum chemistry computing for terahertz spectra of fatty acid ester. / Kato, Masamichi; Matsumoto, Satoshi.

In: IEEJ Transactions on Fundamentals and Materials, Vol. 139, No. 4, 01.01.2019, p. 234-241.

Research output: Contribution to journalArticle

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