Abstract
PRECISE calculations have been carried out of the exchange integral occurring in a first-order perturbation calculation of molecular energies on the basis of the Heitler–London treatment. The wave-functions used for the two separate atoms were of the 3d hydrogenic type, but having spherical symmetry, N being a normalizing factor appropriate to a charge distribution which is an average over the five degenerate ml states. Calculations have been made for effectively the whole range of internuclear distances, and it is found that the exchange integral is negative over nearly all the range for which the first-order perturbation calculation gives a reliable approximation. Additional calculations of the Coulomb integral show that the energy of the 1 Σ state is always lower than that of the 3 Σ state, that is, that the total spin in the ground-state of the molecule is zero.
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WOHLFARTH, E. Exchange Integral with 3d Wave-Functions. Nature 163, 57–58 (1949). https://doi.org/10.1038/163057b0
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DOI: https://doi.org/10.1038/163057b0
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