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引用本文格式: 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., 2020, 37: 63 (in Chinese) [郭雅晶,张永强,李秀燕. 四碘甲状腺素团簇结构与光谱性质的密度泛函理论研究 [J]. 原子与分子物理学报, 2020, 37: 63]
 
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 Spectrumproperties for Tetraiodothyronine Cluster
摘要点击 235  全文点击 48  投稿时间:2019-03-27  修订日期:2019-04-23
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DOI编号   
中文关键词   四碘甲状腺素  密度泛函理论  含时密度泛函理论
英文关键词   Tetraiodothyronine  Density functional theory  Time-dependent density functional theory
基金项目   国家自然科学基金
作者单位E-mail
郭雅晶 太原师范学院 guoyajing58@163.com 
张永强 山西路桥建设集团有限公司 yongzhizui2222@126.com 
李秀燕 太原理工大学 395327007@qq.com 
中文摘要
    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和电子结构。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C01;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。
英文摘要
    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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