Physics of the Solid State

, Volume 60, Issue 10, pp 2058–2065 | Cite as

Ab Initio Structure and Vibration Properties of Oxyanionic Crystalline Hydrates

  • D. V. Korabel’nikovEmail author
  • Yu. N. Zhuravlev
Lattice Dynamics


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.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    E. C. Koch, Propell. Explos. Pyrotech. 29, 67 (2004).CrossRefGoogle Scholar
  2. 2.
    N. Yedukondalu and G. Vaitheeswaran, Mater. Chem. Phys. 181, 54 (2016).CrossRefGoogle Scholar
  3. 3.
    G. P. Sutton and O. Biblarz, Rocket Propulsion Elements (Wiley, New Jersey, 2010).Google Scholar
  4. 4.
    S. U. Patil, S. S. Yawale, and S. P. Yawale, Bull. Mater. Sci. 37, 1403 (2014).CrossRefGoogle Scholar
  5. 5.
    M. H. Hecht, S. P. Kounaves, R. C. Qurinn, S. J. West, S. M. Young, D. W. Ming, D. C. Catling, B. C. Clark, W. V. Boynton, J. Hoffman, L. P. DeFlores, K. Gospodinova, J. Kapit, and P. H. Smith, Science (Washington, DC, U. S.) 325, 64 (2009).ADSCrossRefGoogle Scholar
  6. 6.
    M. Smith, M. Claire, D. Catling, and K. Zahnle, Icarus 231, 51 (2014).ADSCrossRefGoogle Scholar
  7. 7.
    V. F. Chevrier, J. Hanley, and T. S. Altheide, Geophys. Res. Lett. 36, L10202 (2009).ADSCrossRefGoogle Scholar
  8. 8.
    S. V. Vassilev, C. G. Vassileva, D. Baxter, and L. K. Andersen, Geol. Balcan. 39, 21 (2010).Google Scholar
  9. 9.
    S. Chomnilpan, R. Liminga, and R. Tellgren, Acta Crystallogr. B 33, 3954 (1977).CrossRefGoogle Scholar
  10. 10.
    B. Berglund, J. O. Thomas, and R. Tellgren, Acta Crystallogr. B 31, 1842 (1975).CrossRefGoogle Scholar
  11. 11.
    P. Comodi, S. Nazzareni, P. Zanazzi, and S. Speziale, Am. Mineralog. 93, 1530 (2008).ADSCrossRefGoogle Scholar
  12. 12.
    K. Hermansson, J. O. Thomas, and I. Olovsson, Acta Crystallogr. B 33, 2857 (1977).CrossRefGoogle Scholar
  13. 13.
    E. M. Witko, W. D. Buchanan, and T. M. Korter, Inorg. Chim. Acta 389, 176 (2012).CrossRefGoogle Scholar
  14. 14.
    J. Lundgren, R. Liminga, and R. Tellgren, Acta Crystallogr. B 38, 15 (1982).CrossRefGoogle Scholar
  15. 15.
    B. Berglund, R. Tellgren, and J. O. Thomas, Acta Crystallogr. B 32, 2444 (1976).CrossRefGoogle Scholar
  16. 16.
    B. F. Pedersen and D. Semmingsen, Acta Crystallogr. B 38, 1074 (1982).CrossRefGoogle Scholar
  17. 17.
    K. Hermansson, J. O. Thomas, and I. Olovsson, Acta Crystallogr. B 36, 1032 (1980).CrossRefGoogle Scholar
  18. 18.
    J. Schefer and M. Grube, Mater. Res. Bull. 30, 1235 (1995).CrossRefGoogle Scholar
  19. 19.
    Yu. N. Zhuravlev and D. V. Korabel’nikov, J. Struct. Chem. 58, 641 (2017).CrossRefGoogle Scholar
  20. 20.
    Y. H. Zhang and C. K. Chan, J. Phys. Chem. A 107, 5956 (2003).CrossRefGoogle Scholar
  21. 21.
    V. Seidl, O. Knop, and M. Falk, Can. J. Chem. 47, 1361 (1969).CrossRefGoogle Scholar
  22. 22.
    S. Pandelov, J. C. Werhahn, B. M. Pilles, S. S. Xantheas, and H. Iglev, J. Phys. Chem. A 114, 10454 (2010).CrossRefGoogle Scholar
  23. 23.
    D. V. Korabel’nikov, Phys. Solid State 60, 571 (2018).ADSCrossRefGoogle Scholar
  24. 24.
    D. V. Korabel’nikov and Yu. N. Zhuravlev, Phys. Solid State 55, 1765 (2013).ADSCrossRefGoogle Scholar
  25. 25.
    L. Giacomazzi and S. Scandolo, Phys. Rev. B 81, 064103 (2010).ADSCrossRefGoogle Scholar
  26. 26.
    Yu. N. Zhuravlev and D. V. Korabel’nikov, Opt. Spectrosc. 122, 929 (2017).ADSCrossRefGoogle Scholar
  27. 27.
    A. Novak, Struct. Bonding 18, 177 (1974).CrossRefGoogle Scholar
  28. 28.
    K. Fucke, J. Steed. Water 2, 333 (2010).CrossRefGoogle Scholar
  29. 29.
    C. J. Pickard and R. J. Needs, Nat. Phys. 3, 473 (2007).CrossRefGoogle Scholar
  30. 30.
    J. W. Steed and J. L. Atwood, Supramolecular Chemistry (Wiley, Chichester, 2009).CrossRefGoogle Scholar
  31. 31.
    I. Ortega, R. Escribano, D. Fernandez, V. Herrero, B. Mate, A. Medialdea, and M. Moreno, Chem. Phys. Lett. 378, 218 (2003).ADSCrossRefGoogle Scholar
  32. 32.
    A. D. Becke, J. Chem. Phys. 140, 18A301 (2014).CrossRefGoogle Scholar
  33. 33.
    R. Dovesi, R. Orlando, B. Civalleri, C. Roetti, V. Saunders, and C. Zicovich-Wilson, Z. Kristallogr. 220, 571 (2005).Google Scholar
  34. 34.
    L. Ojamae, K. Hermansson, C. Pisani, M. Causa, and C. Roetti, Acta Crystallogr. B 50, 268 (1994).CrossRefGoogle Scholar
  35. 35.
    R. Dovesi, C. Roetti, C. Fava, M. Prencipe, and V. R. Saunders, Chem. Phys. 156, 11 (1991).CrossRefGoogle Scholar
  36. 36.
    L. Valenzano, F. J. Torres, K. Doll, F. Pascale, C. Zicovich-Wilson, and R. Dovesi, Z. Phys. Chem. 220, 893 (2006).CrossRefGoogle Scholar
  37. 37.
    R. Dovesi, M. Causa, R. Orlando, C. Roetti, and V. Saunders, J. Chem. Phys. 92, 7402 (1990).ADSCrossRefGoogle Scholar
  38. 38.
    M. S. Gordon, J. S. Binkley, J. A. Pople, W. J. Pietro, and W. J. Hehre, J. Am. Chem. Soc. 104, 2797 (1982).CrossRefGoogle Scholar
  39. 39.
    C. Gatti, V. Saunders, and C. Roetti, J. Chem. Phys. 101, 10686 (1994).ADSCrossRefGoogle Scholar
  40. 40.
    J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).ADSCrossRefGoogle Scholar
  41. 41.
    C. G. Broyden, J. Appl. Math. 6, 222 (1970).Google Scholar
  42. 42.
    E. Espinosa, E. Molins, and C. Lecomte, Chem. Phys. Lett. 285, 170 (1998).ADSCrossRefGoogle Scholar
  43. 43.
    E. Libowitzky, Monatsh. Chem. 130, 1047 (1999).Google Scholar

Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  1. 1.Kemerovo State UniversityKemerovoRussia

Personalised recommendations