Electron Density Description of Molecules

  • Norman H. March
  • Joseph F. Mucci


So far, we have focused a lot of attention on one-electron wave functions in molecules. If these wave functions ψ i are derived from a one-body potential energy V(r) inserted in the Schrödinger equation, then provided the ψ i ’s are normalized we can write the electron density ρ(r) as
$$\rho (r) = \sum\limits_{occupied\;states} {\psi _i^ * (r)} {\psi _i}(r) $$


Neutral Atom Schrodinger Equation Virial Theorem Kinetic Energy Density Potential Energy Versus 
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.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. N. L. Allan, D. L. Cooper, C. G. West, P. J. Grout, and N. H. March, J. Chem. Phys. 83, 239 (1985).CrossRefGoogle Scholar
  2. N. L. Allan and N. H. March, Int. J. Quantum Chemistry Symp. 17, 227 (1983).Google Scholar
  3. J. A. Alonso and N. H. March, J.Chem. Phys. 78, 1382 (1983).CrossRefGoogle Scholar
  4. J. A. Alonso and N. H. March, Chemical Physics (North Holland-Elsevier) 76, 121 (1983).CrossRefGoogle Scholar
  5. P. A. M. Dirac, Proc. Camb. Phil. Soc. 26, 376 (1930).CrossRefGoogle Scholar
  6. R. M. Dreizler and N. H. March, Z.für Physik A294, 203 (1980).CrossRefGoogle Scholar
  7. E. Fermi, Z. Physik 48, 73 (1928).CrossRefGoogle Scholar
  8. G. G. Hall, Proc. Roy. Soc. (London) A205, 541 (1951).CrossRefGoogle Scholar
  9. P. C. Hohenberg and W. Kohn, Phys. Rev. B136, 864 (1964).CrossRefGoogle Scholar
  10. E. Hückel, Z. Physik 70, 204 (1931).CrossRefGoogle Scholar
  11. E. Hückel, Z. Physik 76, 628 (1932).CrossRefGoogle Scholar
  12. L. Hulthen, Z. fur Physik 95, 789 (1935).CrossRefGoogle Scholar
  13. F. Hund, Z.fur Physik 11, 12 (1932).CrossRefGoogle Scholar
  14. R. P. Ickowski and J. L. Margrave, J. Am. Chem. Soc. 83, 3547 (1961).CrossRefGoogle Scholar
  15. N. H. March, Acta Cryst. 5, 187 (1952).CrossRefGoogle Scholar
  16. N. H. March, Advances in Physics 6, 1 (1957).CrossRefGoogle Scholar
  17. N. H. March, Self-Consistent Fields in Atoms, Pergamon Press, Oxford (1975).Google Scholar
  18. N. H. March, J. Chem. Phys. 67, 4618 (1977)CrossRefGoogle Scholar
  19. N. H. March, J. Chem. Phys. 86, 2262 (1982).CrossRefGoogle Scholar
  20. N. H. March, Contemp. Phys. 24, 373 (1983).CrossRefGoogle Scholar
  21. N. H. March, Electron Density Theory of Atoms and Molecules, Academic Press, New York (1992).Google Scholar
  22. N. H. March and R. F. W. Bader, Phys. Lett. A78, 242 (1980).CrossRefGoogle Scholar
  23. N. H. March and R. G. Parr, Proc. Nat. Acad. Sci. USA 77, 6285 (1980)CrossRefGoogle Scholar
  24. N. H. March and J. S. Plaskett, Proc. Roy. Soc. A235, 419 (1956).CrossRefGoogle Scholar
  25. J. F. Mucci and N. H. March, J. Chem. Phys. 71, 5270 (1979).CrossRefGoogle Scholar
  26. R. S. Mulliken, J. Chem. Phys. 2, 782 (1934).CrossRefGoogle Scholar
  27. R. S. Mulliken, J. Chem. Phys. 3, 573 (1935).CrossRefGoogle Scholar
  28. R. S. Mulliken, Revs. Modern Phys. 14, 204 (1942).CrossRefGoogle Scholar
  29. B. Nelander, J. Chem. Phys. 51, 469 (1969).CrossRefGoogle Scholar
  30. R. G. Parr, R. A. Donnelly, M. Levy, and W. E. Palke, J. Chem. Phys. 68, 3801 (1978).CrossRefGoogle Scholar
  31. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Clarendon Press, Oxford (1989).Google Scholar
  32. L. Pauling, The Nature of Chemical Bond, Cornell University Press, Ithaca, NY (1939) [3rd Ed. (1960)].Google Scholar
  33. P. Phillips and E. R. Davidson in: Local Density Approximations in Quantum Chemistry and Solid State Physics (J. P. Dahl and J. Avery, eds.), Plenum Press, New York (1984).Google Scholar
  34. P. Politzer, J. Chem. Phys. 64, 4239 (1976).CrossRefGoogle Scholar
  35. R. Pucci and N. H. March, J. Chem. Phys. 78, 2466 (1983).CrossRefGoogle Scholar
  36. C. C. J. Roothaan, J. Chem. Phys. 19, 1445 (1951); Rev. Mod. Phys. 23, 69 (1951).CrossRefGoogle Scholar
  37. K. Ruedenberg, J. Chem. Phys. 66, 375 (1977).CrossRefGoogle Scholar
  38. G. S. Rushbrooke, Statistical Mechanics, Oxford University Press, Oxford (1944).Google Scholar
  39. R. T. Sanderson, Science 121, 207 (1955).CrossRefGoogle Scholar
  40. R. T. Sanderson, Chemical Periodicity, Reinhold, New York (1960).Google Scholar
  41. R. T. Sanderson, Inorganic Chemistry, Reinhold, New York (1967).Google Scholar
  42. R. T. Sanderson, Chemical Bonds and Bond Energy, Academic Press, New York (1978).Google Scholar
  43. J. C. Slater, Phys. Rev. 81, 385 (1951).CrossRefGoogle Scholar
  44. L. C. Snyder and H. Basch, Molecular Wave Functions and Properties, John Wiley and Sons, New York (1972).Google Scholar
  45. E. Teller, Rev. Mod. Phys. 34, 627 (1962).CrossRefGoogle Scholar
  46. L. H. Thomas, Proc. Camb. Phil. Soc. 23, 542 (1926).CrossRefGoogle Scholar
  47. J. R. Townsend and G. S. Handler, J. Chem. Phys. 36, 3325 (1962).CrossRefGoogle Scholar
  48. A. D. Walsh, J. Chem. Soc. 2260–2331 (1953).Google Scholar

Copyright information

© Springer Science+Business Media New York 1993

Authors and Affiliations

  • Norman H. March
    • 1
  • Joseph F. Mucci
    • 2
  1. 1.Oxford UniversityOxfordEngland
  2. 2.Vassar CollegePoughkeepsieUSA

Personalised recommendations