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“Universal” CNDO/2 method (CNDO/2-U)

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Abstract

The Pople-Santry-Segal CNDO/2 method and the modified CNDO/2 version worked out recently by Clack for transition-metal complexes have been extended to the full periodic table.

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References

  1. Pople J. A., Santry, D. P., Segal, G. A.: J. Chem. Phys.43, 129 (1965)

    Google Scholar 

  2. Pople, J. A. Segal, G. A.: J. Chem. Phys.43, 136 (1965)

    Google Scholar 

  3. Pople, J. A., Segal, G. A.: J. Chem. Phys.44, 3289 (1966)

    Google Scholar 

  4. Santry, D. P., Segal, G. A.: J. Chem. Phys.47, 158 (1967)

    Google Scholar 

  5. Pople, J. A., Beveridge, D. L., Dobosh, P. A.: J. Chem. Phys.47, 2026 (1967)

    Google Scholar 

  6. Sichel, J. M., Whitehead, M. A.: Theoret. Chim. Acta (Berl.)7, 32 (1967);11, 220, (1968);11, 239 (1968);11, 254 (1968);11, 263 (1968)

    Google Scholar 

  7. Sichel, J. M.: Ph.D. Thesis, McGill University, Montreal, Canada (1967)

    Google Scholar 

  8. Clark, D. T.: Theoret. Chim. Acta (Berl.)10, 111 (1968)

    Google Scholar 

  9. Boyd, R. J., Whitehead, M. A.: J. Chem. Soc. (A) 2598 (1969); Dalton, J. C. S.: J. Chem. Soc.73 (1972);78 (1972);81 (1972)

  10. Fisher, H., Kollmar, H.: Theoret. Chim. Acta (Berl.)12, 344 (1968);13, 213 (1969)

    Google Scholar 

  11. Del Bene, J., Jaffe, H. H.: J. Chem. Phys.48, 1807 (1968);48, 4050 (1968);49, 1221 (1968)

    Google Scholar 

  12. Allen, G. C., Clack, D. W.: J. Chem. Soc. (A) 2668 (1970)

  13. Clack, D. W., Farrimond, M. S.: Theoret. Chim. Acta (Berl.)19, 373 (1970)

    Google Scholar 

  14. Clack, D. W., Hush, N. S., Yandle, J. R.: J. Chem. Phys.57, 3503 (1972)

    Google Scholar 

  15. Clack, D. W., Farrimond, M. S.: J. Chem. Soc. (A)299 (1971)

  16. Allen, G. C., Clack, D. W., Farrimond, M. S.,: J. Chem. Soc. (A) 2728 (1971)

  17. Serafini, A., Savariault, J. M., Cassoux, P., Labarre, J. F.: Theoret. Chim. Acta (Berl.)36, 241 (1975)

    Google Scholar 

  18. Serafini, A., Pelissier, M., Savariault, J. M., Cassoux, P., Labarre, J. F.: Theoret. Chim. Acta (Berl.),39, 229 (1975)

    Google Scholar 

  19. Savariault, J. M., Serafini, A., Pelissier, M., Cassoux, P.: Theoret. Chim. Acta (Berl.)42, 155 (1976)

    Google Scholar 

  20. Savariault, J. M., Labarre, J. F.: Theoret. Chim. Acta (Berl.)42, 207 (1976)

    Google Scholar 

  21. Savariault, J. M., Labarre, J. F.: Inorg. Chim. Acta19, 53 (1976)

    Google Scholar 

  22. Savariault, J. M.: Thèse de Doctorat d'Etat, Toulouse, Univ. Paul Sabatier, (1975)

    Google Scholar 

  23. Roothaan, C. C.: Rev. Modern Phys.23, 69 (1951)

    Google Scholar 

  24. Parr, R. G.: J. Chem. Phys.20, 1499 (1952)

    Google Scholar 

  25. Baba-Ahmed, A.: Thèse de 3ème Cycle-Alger (1980)

  26. Roothaan, C. C.: J. Chem. Phys.19, 1445 (1951)

    Google Scholar 

  27. Harris, F. E., Michels, H. H.: J. Chem. Phys.45, 116 (1966)

    Google Scholar 

  28. Sims, J. S., Hagstrom, S. A.: J. Chem. Phys.55, 4699 (1971)

    Google Scholar 

  29. Silver, D. M.: J. Mat. Phys.12, 1937 (1971)

    Google Scholar 

  30. Slater, J. C.: Phys. Rev.36, 57 (1930)

    Google Scholar 

  31. Baba-Ahmed, A.: to be published

  32. Allred, A. L., Rochow, E. G.: J. Inorg. Nucl. Chem.5, 264 (1958);5, 269 (1958); Allred, A. L.: J. Inorg. Nucl. Chem.17, 215 (1961)

    Google Scholar 

  33. Herzberg, G.: Spectra of diatomic molecules. New York: Van Nostrand 1950

    Google Scholar 

  34. Brundel, C. R., Baker, A. D., eds: Electron spectroscopy, theory, techniques and applications, p. 151, London: Academic Press, 1977

    Google Scholar 

  35. Cottrell, T. L.: The strengths of chemical bonds. Butterworths, London: 1958

    Google Scholar 

  36. Sutton, L. E. (ed): Interatomic Distances, Special Publication no. 11, London: The Chemical Society, 1958

    Google Scholar 

  37. Gray, H. B.: Les électrons et la laison chimique, Paris: Ediscience 1969

    Google Scholar 

  38. Kahn, O., Koenig, M. F.: Données fondamentales pour la chimie. Paris: Hermann, 1972

    Google Scholar 

  39. Pople, J. A., Beveridge, D. L.: Approximate molecular orbital theory, p. 85. New York: McGraw-Hill, 1970

    Google Scholar 

  40. Turner, D. W. et al.: Molecular photoelectron spectroscopy. New York: Wiley-Interscience, 1970

    Google Scholar 

  41. McClellan, A. L.: Table of experimental dipole moments. San Francisco: Freeman 1963

    Google Scholar 

  42. Eyring, H., Henderson, D., Jost, W. (eds): Physical chemistry IV, p. 381 and p. 420, London: Academic Press, 1970

    Google Scholar 

  43. Sanderson, R. T.: Chemical bonds and bond energy, p. 171. New York: Academic Press, 1971

    Google Scholar 

  44. Landolt and Börnstein: Numerical data and functional relationships in science and technology, II/6, GII, Volume 6

  45. Palenik, G. J.: Inorg. Chem.6, 503 (1967)

    Google Scholar 

  46. Baur, V. W. H.: Acta Cryst.11, 488 (1958)

    Google Scholar 

  47. Ballhausen, C. J.: Introduction to ligand field theory, p. 228, New York: McGraw-Hill, 1962

    Google Scholar 

  48. Vilesov, F. I., Kurbatov, B. L.: Dokl. Phys. Chem. Proc. Acad. Sci., USSR140, 792 (1961)

    Google Scholar 

  49. Yarwood, J.: Spectroscopy and structure of molecular complexes, p. 394, New York: Plenum Press, 1973

    Google Scholar 

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Authors and Affiliations

  1. Departement de Chimie, C.U.T., BP 119, Tlemcen, Algeria

    Abdellatif Baba-Ahmed

  2. Laboratoire de Chimie Quantique et de Physique Moléculaire Théorique, Institut de Chimie, USTHB, BP 9, Dar El Beida, Algeria

    José Gayoso

Authors
  1. Abdellatif Baba-Ahmed
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  2. José Gayoso
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Baba-Ahmed, A., Gayoso, J. “Universal” CNDO/2 method (CNDO/2-U). Theoret. Chim. Acta 62, 507–521 (1983). https://doi.org/10.1007/BF00557927

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  • DOI: https://doi.org/10.1007/BF00557927

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