运用密度泛函理论（DFT）对LiF、LiCl和LiBr的结构及红外光谱进行研究。
Study of the Structure and Infrared Spectra of LiF, LiCl and LiBr Using Density Functional Theory (DFT).
作者信息
Chruszcz-Lipska Katarzyna, Szostak Elżbieta, Zborowski Krzysztof Kazimierz, Knapik Ewa
机构信息
Faculty of Drilling, Oil and Gas, AGH University of Science and Technology, Mickiewicza 30 Ave., 30-059 Kraków, Poland.
Faculty of Chemistry, Jagiellonian University in Kraków, Gronostajowa 2 Str., 30-387 Kraków, Poland.
出版信息
Materials (Basel). 2023 Jul 30;16(15):5353. doi: 10.3390/ma16155353.
The paper presents a study of the crystal structure of anhydrous halides LiF, LiCl and LiBr using density functional theory. Models composed of 125 atoms were used for this study. The theoretical values of the lattice parameters and the distribution of charges in the crystals were determined. Using the assumed models at the level of theory DFT/B3LYP/6-31+g*, the theoretical infrared spectra of lithium halides (LiF, LiCl and LiBr) were calculated for the first time. Additionally, measurements of experimental far-infrared (FIR) spectra were performed for these salts. All the obtained theoretical values were compared with experimental data obtained by us and those available in the literature.
本文利用密度泛函理论对无水卤化物LiF、LiCl和LiBr的晶体结构进行了研究。本研究使用了由125个原子组成的模型。确定了晶格参数的理论值和晶体中的电荷分布。在DFT/B3LYP/6-31+g*理论水平下，首次计算了卤化锂（LiF、LiCl和LiBr）的理论红外光谱。此外，还对这些盐进行了实验远红外（FIR）光谱测量。将所有获得的理论值与我们获得的实验数据以及文献中的数据进行了比较。
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