Quantum chemistry computing for terahertz spectra of fatty acid ester

Masamichi Kato; Satoshi Matsumoto

doi:10.1541/ieejfms.139.234

Quantum chemistry computing for terahertz spectra of fatty acid ester

Masamichi Kato, Satoshi Matsumoto

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	234-241
Number of pages	8
Journal	IEEJ Transactions on Fundamentals and Materials
Volume	139
Issue number	4
DOIs	https://doi.org/10.1541/ieejfms.139.234
Publication status	Published - 2019 Jan 1

Keywords

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

ASJC Scopus subject areas

Electrical and Electronic Engineering

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10.1541/ieejfms.139.234

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title = "Quantum chemistry computing for terahertz spectra of fatty acid ester",

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.",

keywords = "Conformation, Ester-based insulating oil, Fatty acid ester, Quantum chemistry computing, Terahertz",

author = "Masamichi Kato and Satoshi Matsumoto",

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AU - Matsumoto, Satoshi

PY - 2019/1/1

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N2 - 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.

AB - 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.

KW - Conformation

KW - Ester-based insulating oil

KW - Fatty acid ester

KW - Quantum chemistry computing

KW - Terahertz

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Quantum chemistry computing for terahertz spectra of fatty acid ester

Abstract

Keywords

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