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).
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Harcourt, R.D. (1976). The Calculation of the Exchange Parameter J = ½(Esinglet−Etriplet) for Two Equivalent Electrons Using Canonical Molecular Orbitals. In: Calais, JL., Goscinski, O., Linderberg, J., Öhrn, Y. (eds) Quantum Science. Springer, Boston, MA. https://doi.org/10.1007/978-1-4757-1659-7_8
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