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Il Nuovo Cimento D

, Volume 12, Issue 1, pp 139–141 | Cite as

Fukui function: the MO viewpoint revisited

  • M. Giambiagi
  • M. Segre de Giambiagi
Note Brevi

Summary

It is shown that the density functional definition of the Fukui function leads, when applied to the LCAO-MO formulation, to the familiar density contour maps of the frontier orbitals.

PACS 31.10

General theory of electronic structure, transitions and chemical binding 

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References

  1. [1]
    R. G. Parr andW. Yang:J. Am. Chem. Soc.,106, 4049 (1984).CrossRefGoogle Scholar
  2. [2]
    K. Fukui, T. Yonezawa andH. Shingu:J. Chem. Phys.,20, 722 (1952).CrossRefADSGoogle Scholar
  3. [3]
    K. Fukui, T. Yonezawa, C. Nagata andH. Shingu:J. Chem. Phys.,22, 1433 (1954).CrossRefADSGoogle Scholar
  4. [4]
    K. Fukui:Science,218, 747 (1982);H. Fujimoto, J. Endo, Y. Muzutan andK. Fukui:J. Mol. Struct. (THEOCHEM),163, 249 (1988).ADSGoogle Scholar
  5. [5]
    W. Yang, R. G. Parr andR. Pucci:J. Chem. Phys.,81, 2862 (1984).CrossRefADSGoogle Scholar
  6. [6]
    W. Yang andR. G. Parr:Proc. Nat. Acad. Sci. USA,82, 6273 (1985).Google Scholar
  7. [7]
    W. Yang andW. J. Mortier:J. Am. Chem. Soc.,108, 5708 (1986);C. Lee, W. Yang andR. G. Parr:J. Mol. Struct. (THEOCHEM),163, 305 (1988).CrossRefGoogle Scholar
  8. [8]
    J. L. Gázquez, A. Vela andM. Galván:Struct. Bonding (Berlin),66, 79 (1987);M. Galván, A. Vela andJ. L. Gázquez:J. Phys. Chem.,92, 6470 (1988).CrossRefGoogle Scholar
  9. [9]
    M. S. Giambiagi, M. Giambiagi andF. E. Jorge:Z. Naturforsch. A,39, 1259 (1984).Google Scholar
  10. [10]
    M. Giambiagi, M. S. Giambiagi andJ. M. Pires:Chem. Phys. Lett.,152, 222 (1988).CrossRefADSGoogle Scholar
  11. [11]
    M. S. Giambiagi, M. Giambiagi andR. Ferreira:Chem. Phys. Lett.,52, 80 (1977).CrossRefADSGoogle Scholar

Copyright information

© Societá Italiana di Fisica 1990

Authors and Affiliations

  • M. Giambiagi
    • 1
  • M. Segre de Giambiagi
    • 1
  1. 1.Centro Brasileiro de Pesquisas FísicasRio de JaneiroBrasil

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