TY - JOUR
T1 - Quantum chemistry computing for terahertz spectra of fatty acid ester
AU - Kato, Masamichi
AU - Matsumoto, Satoshi
PY - 2019/1/1
Y1 - 2019/1/1
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
UR - http://www.scopus.com/inward/record.url?scp=85063742736&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85063742736&partnerID=8YFLogxK
U2 - 10.1541/ieejfms.139.234
DO - 10.1541/ieejfms.139.234
M3 - Article
AN - SCOPUS:85063742736
SN - 0385-4205
VL - 139
SP - 234
EP - 241
JO - IEEJ Transactions on Fundamentals and Materials
JF - IEEJ Transactions on Fundamentals and Materials
IS - 4
ER -