Figure 1. Energetic consequence of the exchange interaction illustrated for a molecule with a singlet ground state S₀ (left). This state features doubly occupied orbitals. The one highest in energy is denoted with ψ₁. The unoccupied orbital lowest in energy is denoted ψ₂. Excited states are formally constructed by promoting one electron from the orbital ψ₁ to the orbital ψ₂. The excitation can result in a singlet state S₁ (center) and a triplet state T₁ (right). The two excited states are energetically separated by twice the exchange energy, 2K.

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Visualizing the Origin of the Exchange Energy

Surusch Djalali, Amitabh Banerji, Martin Kleinschmidt, Peter Gilch, Lena Halbrügge

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