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, 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.

Original languageEnglish
Pages (from-to)3-11
Number of pages9
JournalElectronics and Communications in Japan
Volume102
Issue number7
DOIs
Publication statusPublished - 2019 Jul 1

Fingerprint

Quantum chemistry
quantum chemistry
fatty acids
Fatty acids
esters
Esters
estimates
Molecular structure
Conformations
Absorption spectra
vibration
Molecules
molecular structure
oils
absorption spectra
molecules
simulation
interactions
Oils

Keywords

  • conformation
  • ester-based insulating oil
  • fatty acid ester
  • quantum chemistry computing
  • terahertz

ASJC Scopus subject areas

  • Signal Processing
  • Physics and Astronomy(all)
  • Computer Networks and Communications
  • Electrical and Electronic Engineering
  • Applied Mathematics

Cite this

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

In: Electronics and Communications in Japan, Vol. 102, No. 7, 01.07.2019, p. 3-11.

Research output: Contribution to journalArticle

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