Abstract
The electron localizability indicator for anti parallel-spin pairs is closely associated with the correlation of the motion of opposite-spin electrons. At the Hartree–Fock level this functional is constant throughout the whole space, whereas for correlated wavefunctions structures resembling atomic shells and the bonding situation emerges.
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Kohout, M., Pernal, K., Wagner, F. et al. Electron localizability indicator for correlated wavefunctions. II Antiparallel-spin pairs. Theor Chem Acc 113, 287–293 (2005). https://doi.org/10.1007/s00214-005-0671-y
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DOI: https://doi.org/10.1007/s00214-005-0671-y