The orbital underpinnings of the electron localization function (ELF), devised by Becke and Edgecombe, are
explored in terms of an interpretation of the dominant term in this expression, ρ-5/3∑
i
|∇ψ
i
|2. High ∑
i
|∇ψ
i
|2
implies large electronic kinetic energy and electron delocalization. It is shown how this arises in practice
through the population of noded wave functions. Such an approach provides an attractive way with which
to view electron localization in systems that obey the Hund localization condition, hypervalent and electron-deficient molecules, and metals and insulators. ELF is shown to provide a description of the term “electron
localization” that is highly self-consistent when interpreted in terms of nodes and also consistent with many
of the present uses of the term.
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