Theoretica chimica acta

, Volume 54, Issue 2, pp 157–164 | Cite as

Charge distributions on polyatomic ions, and their relationships with cohesive energies of ionic crystals

  • Marcus F. C. Ladd
Original Investigations


Some current approaches to the determination of the charge distributions on polyatomic ions are considered. The methods involving cohesive energies of ionic solids on the one hand and those using molecular-orbital calculations on the other hand are compared and discussed. New charge distributions are presented for a series of polyatomic ions.

Key words

Polyatomic ions Ionic crystals Lattice energy Charge distributions Cohesive energy 


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  1. 1.
    Ladd, M. F. C.: J. Chem. Soc. (Dalton), 220 (1977)Google Scholar
  2. 2.
    Jenkins, H. D. B., Pratt, K. F.: J. Chem. Soc. Faraday II,74, 968 (1978)CrossRefGoogle Scholar
  3. 3.
    Yuen, P-S., Lister, M. W., Nyburg, S. C.: J. Chem. Phys.68, 1936 (1978)CrossRefGoogle Scholar
  4. 4.
    Busing, W. R.: Trans. Am. Cryst. Assoc.6, 57 (1970)Google Scholar
  5. 5.
    Connor, J. A., Hillier, I. H., Saunders, V. R., Barber, M.: Mol. Phys.23, 81 (1972)Google Scholar
  6. 6.
    Murfitt, R. R.: Ph.D. Thesis, University of Rochester 1971Google Scholar
  7. 7.
    Demnynck, J., Veillard, A., Vinot, G.: Chem. Phys. Letters10, 522 (1971)CrossRefGoogle Scholar
  8. 8.
    Hillier, I. H., Saunders, V. R.: Mol. Phys.23, 449 (1972)CrossRefGoogle Scholar
  9. 9.
    Cox, M. M., Moore, J. W.: J. Phys. Chem.74, 627 (1970)CrossRefGoogle Scholar
  10. 10.
    Höjer, G., Meza-Höjer, S., Hernándes de Pedrero, G.: Chem. Phys. Letters37, 301 (1976)CrossRefGoogle Scholar
  11. 11.
    Mehrotra, P. K., Chandresekhar, J., Manoharan, P. T., Subramanian, S.: Theoret. Chim. Acta (Berl.)41, 257 (1976)CrossRefGoogle Scholar
  12. 12.
    Hillier, I. H., Saunders, V. R.: Intern. J. Quantum Chem.4, 203 (1970)CrossRefGoogle Scholar
  13. 13.
    Gianturco, F. A., Coulson, C. A.: Mol. Phys.14, 223 (1968)Google Scholar
  14. 14.
    Dean, S. M., Richards, W. G.: Nature,256, 473 (1975)CrossRefGoogle Scholar
  15. 15.
    Neckel, A., Vinek, G.: Z. Physik. Chem. N.F.42, 129 (1964)Google Scholar
  16. 16.
    Neckel, A., Vinek, G.: Z. Physik. Chem. N.F.48, 61 (1966)Google Scholar
  17. 17.
    Vinek, G.: Monatsh. Chem.98, 2409 (1967)CrossRefGoogle Scholar
  18. 18.
    Vinek, G., Neckel, A., Nowotny, H.: Acta Chim. Acad. Sci. Hung.51, 193 (1967)Google Scholar
  19. 19.
    Ladd, M. F. C.: Trans. Farad. Soc.65, 2712 (1969)CrossRefGoogle Scholar
  20. 20.
    Huggins, M. L.: J. Chem. Phys.6, 143 (1937)CrossRefGoogle Scholar
  21. 21.
    Ladd, M. F. C., Lee, W. H.: J. Inorg. Nucl. Chem.11, 264 (1959)CrossRefGoogle Scholar
  22. 22.
    Ladd, M. F. C., Lee, W. H., in: Progr. Solid State Chem.1, 37 (1964)CrossRefGoogle Scholar
  23. 23.
    Andzelm, J., Piela, L.: J. Phys.C10, 2269 (1977)Google Scholar
  24. 24.
    Ladd, M. F. C.: Structure and bonding in solid state chemistry. Ellis Horwood Ltd. (1979)Google Scholar
  25. 25.
    Hehre, W. J., Pople, J. A., Stewart, R. F.: J. Chem. Phys.51, 2657 (1969)CrossRefGoogle Scholar
  26. 26.
    Ditchfield, R., Hehre, W. J., Pople, J. A.: J. Chem. Phys.54, 724 (1971)CrossRefGoogle Scholar
  27. 27.
    de Villiers, J. P. R.: Am. Min.56, 758 (1971)Google Scholar
  28. 28.
    Sass, R. L., Vidale, R., Donohue, J.: Acta Cryst.10, 567 (1957)CrossRefGoogle Scholar
  29. 29.
    Chessin, H., Hamilton, W. C., Post, B.: Acta Cryst.18, 689 (1965)CrossRefGoogle Scholar
  30. 30.
    Jenkins, H. D. B., Pratt, K. F.: J. Inorg. Nucl. Chem.38, 1775 (1970)CrossRefGoogle Scholar
  31. 31.
    Jenkins, H. D. B., Waddington, T. C.: Nature Phys. Sci.232, 5 (1971)Google Scholar
  32. 32.
    Jenkins, H. D. B., Pratt, K. F., Smith, B. T., Waddington, T. C.: J. Inorg. Nucl. Chem.38, 371 (1976)CrossRefGoogle Scholar
  33. 33.
    Margenau, H.: Rev. Mod. Phys.11, 1 (1939)CrossRefGoogle Scholar
  34. 34.
    Narayan, R.: J. Phys. Chem. Solids38, 1097 (1977)CrossRefGoogle Scholar
  35. 35.
    Ladd, M. F. C.: J. Chem. Phys.60, 1954 (1974)CrossRefGoogle Scholar
  36. 36.
    Tosi, M. P., in: Solid State Phys.16, 1 (1964)Google Scholar
  37. 37.
    Batsanov, S. S.: Zhur. Neorg. Khim.9, 1323 (1964)Google Scholar
  38. 38.
    Ladd, M. F. C.: Nature Phys. Sci.238, 125 (1972)Google Scholar
  39. 39.
    Ladd, M. F. C.: J. Inorg. Nucl. Chem.37, 1529 (1975)CrossRefGoogle Scholar
  40. 40.
    Jenkins, H. D. B.: Mol. Phys.30, 1843 (1975)CrossRefGoogle Scholar
  41. 41.
    Herzig, P., Jenkins, H. D. B., Pratt, K. P.: J. Phys. Chem. Solids40, 85 (1979)CrossRefGoogle Scholar

Copyright information

© Springer-Verlag 1980

Authors and Affiliations

  • Marcus F. C. Ladd
    • 1
  1. 1.Sub-Department of Chemical Physics, Department of ChemistryUniversity of SurreyGuildfordEngland

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