Study of the Structure and Infrared Spectra of LiF, LiCl and LiBr Using Density Functional Theory (DFT)
Katarzyna Chruszcz-Lipska1, Elżbieta Szostak2, Krzysztof Kazimierz Zborowski2
1Faculty of Drilling, Oil and Gas, AGH University of Science and Technology, Mickiewicza 30 Ave., 30-059 Kraków, Poland.
Abstract:
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.
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