Quantum chemistry computing for terahertz spectra of fatty acid ester

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 terahe...

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Bibliographic Details
Published inElectronics and communications in Japan Vol. 102; no. 7; pp. 3 - 11
Main Authors Kato, Masamichi, Matsumoto, Satoshi
Format Journal Article
LanguageEnglish
Published Hoboken Wiley Subscription Services, Inc 01.07.2019
Subjects
Absorption spectra
Computation
Computer simulation
conformation
ester‐based insulating oil
fatty acid ester
Fatty acids
Organic chemistry
Quantum chemistry
quantum chemistry computing
terahertz
Vibration measurement
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Summary: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.
Bibliography:IEEJ Transactions on Fundamentals and Materials
10.1541/ieejfms.139.234
Denki Gakkai Ronbunshi A
Translated from Volume 139 Number 4, pages 234–241, DOI
of
ISSN:1942-9533
1942-9541
DOI:10.1002/ecj.12178