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Cite this article as: Guo Ya-jing,Zhang Yong-Qiang,Li Xiu-Yan. Density-functional Theory Study of the Structural and Spectrumproperties for Tetraiodothyronine Cluster [J]. J. At. Mol. Phys.(原子与分子物理学报), 2020, 37: 63 (in Chinese)
Density-functional Theory Study of the Structural and Spectrumproperties for Tetraiodothyronine Cluster
Hits 125  Download times 28  Received:March 27, 2019  Revised:April 23, 2019
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Key Words   Tetraiodothyronine  Density functional theory  Time-dependent density functional theory
Author NameAffiliationE-mail
Guo Ya-jing Taiyuan Normal University guoyajing58@163.com 
Zhang Yong-Qiang Shanxi Road and Bridge Construct Co., LTD. yongzhizui2222@126.com 
Li Xiu-Yan Taiyuan University of Technology 395327007@qq.com 
Abstract
    The geometrical and electronic structure of tetraiodothyronine are 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 C01. Based on the stable structure of the ground state, the transport propertyisobtained, the tetraiodothyroxine 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.

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