Abstract
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.
Similar content being viewed by others
References
Ladd, M. F. C.: J. Chem. Soc. (Dalton), 220 (1977)
Jenkins, H. D. B., Pratt, K. F.: J. Chem. Soc. Faraday II,74, 968 (1978)
Yuen, P-S., Lister, M. W., Nyburg, S. C.: J. Chem. Phys.68, 1936 (1978)
Busing, W. R.: Trans. Am. Cryst. Assoc.6, 57 (1970)
Connor, J. A., Hillier, I. H., Saunders, V. R., Barber, M.: Mol. Phys.23, 81 (1972)
Murfitt, R. R.: Ph.D. Thesis, University of Rochester 1971
Demnynck, J., Veillard, A., Vinot, G.: Chem. Phys. Letters10, 522 (1971)
Hillier, I. H., Saunders, V. R.: Mol. Phys.23, 449 (1972)
Cox, M. M., Moore, J. W.: J. Phys. Chem.74, 627 (1970)
Höjer, G., Meza-Höjer, S., Hernándes de Pedrero, G.: Chem. Phys. Letters37, 301 (1976)
Mehrotra, P. K., Chandresekhar, J., Manoharan, P. T., Subramanian, S.: Theoret. Chim. Acta (Berl.)41, 257 (1976)
Hillier, I. H., Saunders, V. R.: Intern. J. Quantum Chem.4, 203 (1970)
Gianturco, F. A., Coulson, C. A.: Mol. Phys.14, 223 (1968)
Dean, S. M., Richards, W. G.: Nature,256, 473 (1975)
Neckel, A., Vinek, G.: Z. Physik. Chem. N.F.42, 129 (1964)
Neckel, A., Vinek, G.: Z. Physik. Chem. N.F.48, 61 (1966)
Vinek, G.: Monatsh. Chem.98, 2409 (1967)
Vinek, G., Neckel, A., Nowotny, H.: Acta Chim. Acad. Sci. Hung.51, 193 (1967)
Ladd, M. F. C.: Trans. Farad. Soc.65, 2712 (1969)
Huggins, M. L.: J. Chem. Phys.6, 143 (1937)
Ladd, M. F. C., Lee, W. H.: J. Inorg. Nucl. Chem.11, 264 (1959)
Ladd, M. F. C., Lee, W. H., in: Progr. Solid State Chem.1, 37 (1964)
Andzelm, J., Piela, L.: J. Phys.C10, 2269 (1977)
Ladd, M. F. C.: Structure and bonding in solid state chemistry. Ellis Horwood Ltd. (1979)
Hehre, W. J., Pople, J. A., Stewart, R. F.: J. Chem. Phys.51, 2657 (1969)
Ditchfield, R., Hehre, W. J., Pople, J. A.: J. Chem. Phys.54, 724 (1971)
de Villiers, J. P. R.: Am. Min.56, 758 (1971)
Sass, R. L., Vidale, R., Donohue, J.: Acta Cryst.10, 567 (1957)
Chessin, H., Hamilton, W. C., Post, B.: Acta Cryst.18, 689 (1965)
Jenkins, H. D. B., Pratt, K. F.: J. Inorg. Nucl. Chem.38, 1775 (1970)
Jenkins, H. D. B., Waddington, T. C.: Nature Phys. Sci.232, 5 (1971)
Jenkins, H. D. B., Pratt, K. F., Smith, B. T., Waddington, T. C.: J. Inorg. Nucl. Chem.38, 371 (1976)
Margenau, H.: Rev. Mod. Phys.11, 1 (1939)
Narayan, R.: J. Phys. Chem. Solids38, 1097 (1977)
Ladd, M. F. C.: J. Chem. Phys.60, 1954 (1974)
Tosi, M. P., in: Solid State Phys.16, 1 (1964)
Batsanov, S. S.: Zhur. Neorg. Khim.9, 1323 (1964)
Ladd, M. F. C.: Nature Phys. Sci.238, 125 (1972)
Ladd, M. F. C.: J. Inorg. Nucl. Chem.37, 1529 (1975)
Jenkins, H. D. B.: Mol. Phys.30, 1843 (1975)
Herzig, P., Jenkins, H. D. B., Pratt, K. P.: J. Phys. Chem. Solids40, 85 (1979)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Ladd, M.F.C. Charge distributions on polyatomic ions, and their relationships with cohesive energies of ionic crystals. Theoret. Chim. Acta 54, 157–164 (1980). https://doi.org/10.1007/BF02404591
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF02404591