四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 of the structural and spectral properties for tetraiodothyronine cluster

作　　者：郭雅晶 张永强 李秀燕 GUO Ya-Jing;ZHANG Yong-Qiang;LI Xiu-Yan(Department of Physics,Taiyuan Normal University,Jinzhong 030619,China;Shanxi Road and Bridge Construct Co.,LTD.,Taiyuan 030006,China;College of Physics and Optoelectronics,Taiyuan University of Technology,Taiyuan 030024,China)

机构地区：[1]太原师范学院物理系,晋中030619 [2]山西路桥建设集团有限公司,太原030006 [3]太原理工大学物理与光电工程学院,太原030024

出　　处：《原子与分子物理学报》2020年第1期63-66,共4页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11804246,11847111)。

摘　　要：在B3LYP/Lanl2mb基组水平上,利用密度泛函理论(DFT)优化了四碘甲状腺素团簇的几何结构.基于该团簇的几何结构下,其吸收和发射光谱的研究使用相同的基组水平并采用极化连续介质模型(PCM)下用含时密度泛函理论(TDDFT).研究结果表明,优化所得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,即甲状腺素团簇为p型输运材料;通过含时密度泛函理论,在优化好的基态结构基础上,又计算了它的溶剂效应,进一步得出该分子在水溶剂中的吸收光谱和发射光谱特性.The geometrical structure of tetraiodothyronine is optimized by using density functional theory(B3LYP)at the Lanl2mb level.Based on the geometrical structure,the absorption and emission spectra were calculated using time-dependent density functional theory(TDDFT)with the same basis set and employing the polarizable continuum medium model(PCM).The results show that the geometrical structure symmetry of the optimized tetraiodothyronine cluster is C 1.Based on the stable structure of the ground state,the transport property is obtained,the tetraiodothyronine cluster is a p-type transport material.And then,based on the theory of time-dependent density functional,the solvent effect is calculated on the basis of the optimized ground state structure,meanwhile the absorption spectrum and emission spectrum characteristics of the molecule in water solvent are further obtained.

关 键 词：四碘甲状腺素 密度泛函理论 含时密度泛函理论 

分 类 号：O561[理学—原子与分子物理]