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

共 50 条

[1] INFRARED LATTICE REFLECTION SPECTRA OF LICL, LIBR, KF, RBF, AND CSF
HASS, M
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1963, 24 (10) : 1159 - &
[2] Predicting Infrared Spectra of Nerve Agents Using Density Functional Theory
Y.-P. Zhang
H.-T. Wang
W.-P. Zheng
C. Sun
Y. Bai
X.-D. Guo
H. Sun
Journal of Applied Spectroscopy, 2016, 83 : 673 - 681
[3] Predicting Infrared Spectra of Nerve Agents Using Density Functional Theory
Zhang, Y. -P.
Wang, H. -T.
Zheng, W. -P.
Sun, C.
Bai, Y.
Guo, X. -D.
Sun, H.
JOURNAL OF APPLIED SPECTROSCOPY, 2016, 83 (04) : 673 - 681
[4] The Study on Infrared Spectra of 7-Hydroxycoumarin by Density Functional Theory
Jia Fei-yun
Su Yu
Ran Ming
Zhu Jiang
Zhang Bo
SPECTROSCOPY AND SPECTRAL ANALYSIS, 2016, 36 (01) : 60 - 63
[5] The Study of Infrared Spectra of 2-Pyridinemethanol by Density Functional Theory
Li Xiao-ming
Zhang Lai-bin
Zhou Liu-zhu
Kong Xiang-he
SPECTROSCOPY AND SPECTRAL ANALYSIS, 2012, 32 (09) : 2358 - 2361
[6] Study on Structure and Infrared Spectra of Para-Xylene in the External Electric Field by Density Functional Theory
Du Jian-bin
Zhang Qian
Li Qi-feng
Tang Yan-lin
SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38 (12) : 3659 - 3662
[7] Using Density Functional Theory To Interpret the Infrared Spectra of Flexible Cyclic Phosphazenes
King, Adrian K.
Plant, David F.
Golding, Peter
Lawson, Michael A.
Davies, Paul B.
JOURNAL OF PHYSICAL CHEMISTRY A, 2012, 116 (09): : 2080 - 2088
[8] Ionization Energies and Infrared Spectra Studies of Histidine Using Density Functional Theory
Hu Qiong
Wang Guo-ying
Ou Jia-ming
Wang Rui-li
SPECTROSCOPY AND SPECTRAL ANALYSIS, 2010, 30 (05) : 1192 - 1197
[9] Density function theory (DFT) calculated infrared absorption spectra for nitrosamines
Wallace, S.
Lambrakos, S. G.
Massa, L.
WATER SCIENCE AND TECHNOLOGY, 2019, 80 (10) : 1967 - 1974
[10] Study on the Near-Infrared Spectra of Sarin Based on Density Functional Theory
Sun Zhi-Shen
Liu Yong-Gang
Zhang Xu
Guo, Teng-Xiao
Cao Shu-Ya
SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43 (06) : 1765 - 1769

← 1 2 3 4 5 →