Study of the Structure and Infrared Spectra of LiF, LiCl and LiBr Using Density Functional Theory (DFT)

被引：1

作者：

Chruszcz-Lipska, Katarzyna ^{[1
]}

Szostak, Elzbieta ^{[2
]}

Zborowski, Krzysztof Kazimierz ^{[2
]}

Knapik, Ewa ^{[1
]}

机构：

[1] AGH Univ Sci & Technol, Fac Drilling Oil & Gas, Mickiewicza 30 Ave, PL-30059 Krakow, Poland

[2] Jagiellonian Univ Krakow, Fac Chem, Gronostajowa 2 Str, PL-30387 Krakow, Poland

来源：

MATERIALS | 2023年 / 16卷 / 15期

关键词：

far infrared spectroscopy; DFT calculation; lithium halides; LiF; LiCl; LiBr; ATP charge distribution; LITHIUM BROMIDE; ABSORPTION; CHLORIDE;

D O I：

10.3390/ma16155353

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：9

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