Theoretical Study on Phosphorescence Spectrum of Sulfur Dioxide and its Neon complex

• Main Authors: Lin, Yu-De, 林雨德
• Other Authors: Zhu, Chaoyuan
• Format: Others
• Language: en_US
• Published: 2015
• Online Access: http://ndltd.ncl.edu.tw/handle/x64r44

碩士 === 國立交通大學 === 應用化學系碩博士班 === 103 === Phosphorescence, an important property of molecule, is the electronic transition from triplet to singlet state. It is difficult to get single molecule phosphorescence spectrum of sulfur dioxide because of its strong dipole moment which forms dimer easily. To overcome this difficulty, scientists developed matrix method to isolate sulfur dioxide molecule through lattice of matrix. But the effects of matrix molecules have not been theoretically studied yet. In this present study, we investigated theoretical phosphorescence spectra of sulfur dioxide with several methods and basis sets in order that we could find appropriate models which have balance between accuracy and computational time. Then we used these models to simulate spectrum of different geometries of Ne·SO 2 complex and discussed the effects of different position of neon atom.