Advertisement

Journal of Structural Chemistry

, Volume 29, Issue 5, pp 675–684 | Cite as

Ab-initio calculations of energy stability, geometric structure, force fields, and vibrational spectra of complex ions M2X (M = Li, Na; X = F, OH), with an accounting for electron correlation

  • V. G. Solomonik
  • V. V. Sliznev
  • T. P. Pogrebnaya
Article

Keywords

Physical Chemistry Inorganic Chemistry Force Field Geometric Structure Vibrational Spectrum 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Literature Cited

  1. 1.
    V. E. Shevchenko, N. K. Iljin, O. T. Nikitin, and L. N. Sidorov, Int. J. Mass Spectrom. Ion Phys.,21, 279 (1976).Google Scholar
  2. 2.
    G. G. Burdukovskaya, L. S. Kudin, M. F. Butman, and K. S. Krasnov, Zh. Neorg. Khim.,29, 3020 (1984).Google Scholar
  3. 3.
    M. F. Butman, L. S. Kudin, G. G. Burdukovskaya, and K. S. Krasnov, Teplofiz. Vys. Temp.,22, 686 (1984).Google Scholar
  4. 4.
    M. F. Butman, L. S. Kudin, G. G. Burdukovskaya, and K. S. Krasnov, Izv. Vyssh. Uchebn. Zaved., Khim. Khim. Tekhnol.,27, 904 (1984).Google Scholar
  5. 5.
    L. S. Kudin, M. F. Butman, and K. S. Krasnov, Zh. Strukt. Khim.,26, No. 5, 65 (1985).Google Scholar
  6. 6.
    L. S. Kudin, M. F. Butman, and K. S. Krasnov, Teplofiz. Vys. Temp.,24, 55 (1986).Google Scholar
  7. 7.
    M. F. Butman, Author's abstract of Candidate's dissertation, Ivanovo Chemical Technology Institute, Ivanovo (1985).Google Scholar
  8. 8.
    T. P. Pogrebnaya, V. G. Solomonik, and K. S. Krasnov, Summaries of Papers from Conference on Quantum Chemistry [in Russian], Dnepropetrovsk (1983), p. 57.Google Scholar
  9. 9.
    V. G. Zakzhevskii, A. I. Boldyrev, and O. P. Charkin, Chem. Phys. Lett.,81, 93 (1981).Google Scholar
  10. 10.
    V. M. Ozerova and V. G. Solomonik, Zh. Neorg. Khim.,28, 2477 (1983).Google Scholar
  11. 11.
    V. G. Solomonik and T. P. Pogrebnaya, Zh. Strukt. Khim.,24, No. 1, 39 (1983).Google Scholar
  12. 12.
    V. M. Ozerova, V. G. Solomonik, and K. S. Krasnov, Zh. Neorg. Khim.,27, 571 (1982).Google Scholar
  13. 13.
    O. P. Charkin, A. S. Zyubin, and A. A. Gorbik, Tr. Mosk. Khim.-Tekhnol. Inst., No. 134, 13 (1984).Google Scholar
  14. 14.
    A. S. Zyubin, A. A. Gorbik, and O. P. Charkin, Zh. Strukt. Khim.,26, No. 4, 31 (1985)Google Scholar
  15. 15.
    A. S. Zyubin, A. A. Gorbik, and O. P. Charkin, Zh. Strukt. Khim.,26, No. 4, 37 (1985)Google Scholar
  16. 16.
    J. Almlof, USIP Report 74-29, University of Stockholm (1974).Google Scholar
  17. 17.
    J. S. Binkley, R. A. Whiteside, R. Krishnan, et al., Quant. Chem. Program Exch.,13, 406 (1981).Google Scholar
  18. 18.
    C. Møller and M. S. Plesset, Phys. Rev.,46, 618 (1934).Google Scholar
  19. 19.
    S. Huzinaga, J. Chem. Phys.,42, 1293 (1985).Google Scholar
  20. 20.
    T. H. Dunning, J. Chem. Phys.,53, 2823 (1970).Google Scholar
  21. 21.
    T. H. Dunning and P. J. Hay, in: Methods of Electronic Structure Theory, H. F. Schaefer (ed.), Plenum Press, New York (1977), Vol. 1, p. 1.Google Scholar
  22. 22.
    M. Astier and P. Millie, J. Organomet. Chem.,31, 139 (1971).Google Scholar
  23. 23.
    H. L. Byron and L. Bower, J. Chem. Phys.,75, 478 (1981).Google Scholar
  24. 24.
    T. H. Dunning, J. Chem. Phys.,55, 716 (1971).Google Scholar
  25. 25.
    T. H. Dunning, J. Chem. Phys.,55, 3958 (1971).Google Scholar
  26. 26.
    V. G. Solomonik, T. P. Pogrebnaya and I. G. Zasonova, Zh. Fiz. Khim.,57, 1961 (1983).Google Scholar
  27. 27.
    A. D. McLean and G. S. Chandler, J. Chem. Phys.,72, 5639 (1980).Google Scholar
  28. 28.
    V. G. Solomonik, V. M. Ozerova, V. V. Sliznev, and T. P. Pogrebnaya, Zh. Fiz. Khim.,59, 371 (1985).Google Scholar
  29. 29.
    A. V. Nemukhin and N. F. Stepanov, Zh. Strukt. Khim.,28, No. 1, 25 (1987).Google Scholar
  30. 30.
    V. P. Glushko (ed.), Thermal Constants of Individual Substances [in Russian], Nauka, Moscow, No. 10, Parts 1 and 2 (1981); Part 3 (1982).Google Scholar
  31. 31.
    T. M. Miller, D. S. Leopold, K. K. Murrau, and W. C. Lineberger, J. Chem. Phys.,85, 2368 (1986).Google Scholar
  32. 32.
    E. C. M. Chen and W. E. Wentworth, J. Chem. Educ.,52, 486 (1975).Google Scholar
  33. 33.
    V. G. Solomonik, V. M. Ozerova, and V. V. Sliznev, Zh. Neorg. Khim.,27, 1636 (1982).Google Scholar
  34. 34.
    S. J. Cyvin, Molecular Vibrations and Mean-Square Amplitudes, American Elsevier, New York (1968).Google Scholar
  35. 35.
    S. J. Cyvin, L. J. Brunvoll, B. N. Cyvin, et al., Mol. Phys.,14, 43 (1968).Google Scholar
  36. 36.
    K. S. Krasnov (ed.), Molecular Constants of Inorganic Compounds (Handbook) [in Russian], Khimiya, Leningrad (1979).Google Scholar

Copyright information

© Plenum Publishing Corporation 1989

Authors and Affiliations

  • V. G. Solomonik
  • V. V. Sliznev
  • T. P. Pogrebnaya

There are no affiliations available

Personalised recommendations