Abstract
Electron delocalization/localization is related to the two-electron, or pair, density, which is the simplest quantity that describes the correlated motion of a pair of electrons (Bader and Stephens, 1974; Poater et al., 2005).
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Notes
- 1.
The adoption of the same symbol Pn is justified by the fact that, when r1=r1’ , r2 = r2’, …n = n’ then Pn (r1.r2,…n)dv1dv2…dvn ≡ Pn(r1’,r2’,…rn’)dv1’dv2’…dvn’
- 2.
We will revisit in more detail the concept of Fermi Hole when dealing with the first excited state of He (Sect. 16.3.2).
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Ottonello, G.A. (2024). Electron Delocalization Indices. In: Quantum Geochemistry. Springer Geochemistry. Springer, Cham. https://doi.org/10.1007/978-3-031-21837-8_14
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DOI: https://doi.org/10.1007/978-3-031-21837-8_14
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