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

  • Klaus Ruedenberg
  • Kenneth R. Sundberg
Chapter

Abstract

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.

Keywords

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.
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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

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