Abstract:
Structural parameters and IR spectra of hydrates of lithium and sodium perchlorates, calcium sulfate hydrate (gypsum), and lithium nitrate hydrate are calculated ab initio using the density functional theory. The bond lengths in the water molecules are established as functions of length and energy of hydrogen bonds. The relationship between lengths of intra-anionic and hydrogen bonds is considered. The splitting of intramolecular vibrations of water is highlighted. The stretching vibration frequency of water is determined as a function of length and energy of hydrogen bonds. The combined (mixed) vibrations of anions and molecules of water with frequencies below 1400 cm−1 are feasible as well.
Citation:
D. V. Korabel'nikov, Yu. N. Zhuravlev, “Ab initio structure and vibration properties of oxyanionic crystalline hydrates”, Fizika Tverdogo Tela, 60:10 (2018), 2014–2021; Phys. Solid State, 60:10 (2018), 2058–2065
\Bibitem{KorZhu18}
\by D.~V.~Korabel'nikov, Yu.~N.~Zhuravlev
\paper Ab initio structure and vibration properties of oxyanionic crystalline hydrates
\jour Fizika Tverdogo Tela
\yr 2018
\vol 60
\issue 10
\pages 2014--2021
\mathnet{http://mi.mathnet.ru/ftt9054}
\crossref{https://doi.org/10.21883/FTT.2018.10.46533.072}
\elib{https://elibrary.ru/item.asp?id=36903736}
\transl
\jour Phys. Solid State
\yr 2018
\vol 60
\issue 10
\pages 2058--2065
\crossref{https://doi.org/10.1134/S106378341810013X}
Linking options:
https://www.mathnet.ru/eng/ftt9054
https://www.mathnet.ru/eng/ftt/v60/i10/p2014
This publication is cited in the following 6 articles:
A. R. Aliev, I. R. Akhmedov, M. G. Kakagasanov, Z. A. Aliev, “Pre-Transition Phenomena in the Temperature Range of Structural Phase Transitions in Perchlorate Crystals”, Russ. J. Phys. Chem., 94:7 (2020), 1363
A. R. Aliev, I. R. Akhmedov, M. G. Kakagasanov, Z. A. Aliev, S. A. Akhmedov, “Pre-Transition Phenomena During Phase Transition in Potassium Carbonate”, Russ Phys J, 62:12 (2020), 2264
A. R. Aliev, I. R. Akhmedov, M. G. Kakagasanov, Z. A. Aliev, “Pretransition phenomena near first-order phase transitions in ion-molecular crystals”, Phys. Solid State, 62:6 (2020), 998–1010
Dmitry V. Korabel'nikov, Yuriy N. Zhuravlev, “The nature of the chemical bond in oxyanionic crystals based on QTAIM topological analysis of electron densities”, RSC Adv., 9:21 (2019), 12020
A. R. Aliev, I. R. Akhmedov, M. G. Kakagasanov, Z. A. Aliev, “Raman spectra of polycrystalline lithium, sodium and potassium sulfates in the pretransition temperature region below the structural phase transition”, Phys. Solid State, 61:8 (2019), 1464–1470
A. R. Aliev, I. R. Akhmedov, M. G. Kakagasanov, Z. A. Aliev, “Pretransition Phenomena in the Region of a Structural Phase Transition in Potassium Perchlorate”, J Struct Chem, 60:10 (2019), 1584
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