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Fizika Tverdogo Tela, 2018, Volume 60, Issue 10, Pages 2014–2021
DOI: https://doi.org/10.21883/FTT.2018.10.46533.072 (Mi ftt9054) 		 
This article is cited in 6 scientific papers (total in 6 papers)

Lattice dynamics

Ab initio structure and vibration properties of oxyanionic crystalline hydrates

D. V. Korabel'nikov, Yu. N. Zhuravlev

Kemerovo State University
Full-text PDF (522 kB) Citations (6)
DOI: https://doi.org/10.21883/FTT.2018.10.46533.072
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.
Funding agency Grant number
Ministry of Education and Science of the Russian Federation 15.3487.2017/ПЧ
Received: 19.03.2018
Revised: 06.04.2018
English version:
Physics of the Solid State, 2018, Volume 60, Issue 10, Pages 2058–2065
DOI: https://doi.org/10.1134/S106378341810013X
Bibliographic databases:
Document Type: Article
Language: Russian
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
Citation in format AMSBIB
\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:
    1. 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  crossref
    2. 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  crossref
    3. 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  mathnet  mathnet  crossref  crossref
    4. 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  crossref
    5. 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  mathnet  mathnet  crossref  crossref
    6. 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  crossref
    Citing articles in Google Scholar: Russian citations, English citations
    Related articles in Google Scholar: Russian articles, English articles
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