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The Calculation of the Exchange Parameter J = ½(Esinglet−Etriplet) for Two Equivalent Electrons Using Canonical Molecular Orbitals

  • R. D. Harcourt

Abstract

In atomic and molecular quantum mechanics, an important realm of investigation is concerned with the calculation of the energy separation between orbital configurations that represent singlet (S = 0) and triplet (S = 1) spin states. The simplest cases to consider involve two singly occupied orbitals for the triplet state. In theories of ferro- and antiferromagnetism, these orbitals are sometimes referred to as the magnetic orbitals (1).

Keywords

Molecular Orbital Atomic Nucleus Triplet State Atomic Orbital Exchange Parameter 
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

  • R. D. Harcourt
    • 1
  1. 1.Department of ChemistryUniversity of MelbourneParkvilleAustralia

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