二碘甲状腺素团簇结构与光谱性质的密度泛函理论研究  

Density functional theory study on the structure and optical properties of diiodothyronine

作　　者：郭雅晶 GUO Ya-Jing(Department of Physics,Taiyuan Normal University,Jinzhong 030619,China)

机构地区：[1]太原师范学院物理系,晋中030619

出　　处：《原子与分子物理学报》2023年第3期85-88,共4页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11804246和11847111)。

摘　　要：在B3LYP/Lanl2mb基组水平上,利用密度泛函理论(DFT)优化了二碘甲状腺素团簇的几何和电子结构.研究结果表明,优化所得二碘甲状腺素团簇的几何结构对称性为C_(1);在基态稳定结构基础上,得出其输运性质,既非p型输运材料,亦非n型输运材料,即不具有输运性质;在优化好的基态结构基础上,又研究了它的红外和拉曼分子振动谱,得出了其红外和拉曼谱的特性.The geometrical and electronic structures of diiodothyronine are optimized by using density functional theory(B3 LYP)at the Lanl2 mb level.The results show that the geometrical structure symmetry of the optimized diiodothyronine cluster is C_(1).Based on the stable structure of the ground state,the transport property is obtained,the diiodothyronine cluster is neither a p-type transport material,nor a n-type transport material,so,it has no transport properties.On the basis of the optimized ground state structure,the infrared and Raman molecular vibration spectra are also studied,and the characteristics of infrared and Raman spectra are obtained.

关 键 词：红外 拉曼 二碘甲状腺素 密度泛函理论 

分 类 号：O561[理学—原子与分子物理]