二碘甲状腺素团簇结构与光谱性质的密度泛函理论研究

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C₁;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.

Density Functional Theory Study on the Structure and Optical Properties of Diiodothyronine

The geometrical and electronic structure of diiodothyronine are optimized by using density functional theory (B3LYP) at the Lanl2mb level. The results show that the geometrical structure symmetry of the optimized diiodothyronine cluster is C1. 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 spectras were also studied, and the characteristics of infrared and Raman spectras were obtained.