MCSCF Studies of Chemical Reactions: Natural Reaction Orbitals and Localized Reaction Orbitals

  • Klaus Ruedenberg
  • Kenneth R. Sundberg


Since its inception by Hund and Mulliken /1/, molecular orbital theory has proved to be extremely fruitful. On the one hand, it has offered to molecular scientists a simple conceptual model, namely the pseudo-one-electron picture, for understanding molecular spectra and chemical structure.


Occupation Number Orbital Space Natural Orbital Molecular Orbital Theory Orbital Product 
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. 1a.
    L. F. Hund, A. Physik, 51, 759 (1928).Google Scholar
  2. b.
    R.S. Mulliken, Phys. Rev., 32, (1928).Google Scholar
  3. 2a.
    D.R. Hartree, Proc. Cambridge Phil. Soc., 24, 89 (1928).Google Scholar
  4. b.
    V. Fock, Z. Physik., 61, 126 (1930).ADSzbMATHCrossRefGoogle Scholar
  5. c.
    C.C.J. Roothaan, Rev. Mod. Phys., 23, 69 (1951).ADSzbMATHCrossRefGoogle Scholar
  6. 3a.
    S.F. Boys, Rev. Mod. Phys., 32, 296 (1960).MathSciNetADSCrossRefGoogle Scholar
  7. b.
    C. Edminston and K. Ruedenberg, Rev. Mod. Phys., 35, 457 (1963).ADSCrossRefGoogle Scholar
  8. 4.
    W.I. Salmon and K. Ruedenberg, J. Chem. Phys., 2776 (1972).Google Scholar
  9. 5.
    G. Das And A.C. Wahl, J. Chem. Phys., 44, 87 (1966).ADSCrossRefGoogle Scholar
  10. 6.
    J. Hinze and C.C.J. Roothaan, Suppl. Prog. Theoret. Phys., 37 (1967).Google Scholar
  11. 7.
    F. Grein and T.C. Chang, Chem. Phys. Letters, 12, 44 (1971).ADSCrossRefGoogle Scholar
  12. 8.
    L.M. Cheung and K. Ruedenberg, to be published.Google Scholar
  13. 9.
    P.-0. Löwdin, Phys. Rev., 27, 1474 (1955).CrossRefGoogle Scholar
  14. 10.
    K.R. Sundberg, L.M. Cheung and K. Ruedenberg, to be published.Google Scholar
  15. 11.
    R.S. Mulliken, J. Chem. Phys., 23, 1833 (1955).ADSCrossRefGoogle Scholar
  16. 12a.
    K. Ruedenberg, Rev. Mod. Phys., 34, 326 (1962).ADSzbMATHCrossRefGoogle Scholar
  17. b.
    K. Ruedenberg, Localization and Delocalization in Quantum Chemistry, Vol. I, ( D. Reidel Publishing Company, Dordrecht-Holland, 1975 ).Google Scholar

Copyright information

© Springer Science+Business Media New York 1976

Authors and Affiliations

  • Klaus Ruedenberg
    • 1
  • Kenneth R. Sundberg
    • 1
  1. 1.Ames Laboratory-ERDA and Department of ChemistryIowa State UniversityAmesUSA

Personalised recommendations