二氧化硫與其氖錯合物的理論磷光光譜探討

Abstract

磷光為電子自三重態躍遷到單重態的放光，為一重要的分子特徵，而二氧化硫因其分子特性，易形成雙體結構而使單分子光譜測量不易，因此有學者使用間質隔離法將二氧化硫困於間質晶格中，惟其間質效應之說法目前尚未有理論探討，本研究先探討二氧化硫的單分子理論光譜，以現有之計算資源，先行找出計算二氧化硫磷光光譜之合適模型，再以此模型計算不同結構的氖－二氧化硫錯合物之磷光放光光譜，以期找出不同位置對光譜的影響。

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.