Quantum chemistry computing for terahertz spectra of fatty acid ester

摘要

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.