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Electron-pair radial density functions
Authors:Toshikatsu Koga  Masahiro Sekiya
Institution:(1) Department of Applied Chemistry, Muroran Institute of Technology, Muroran Hokkaido, 050-8585, Japan
Abstract:We introduce and discuss a generalized electron-pair radial density function G(q; a) that represents the probability density for the electron-pair radius |r 1+ar 2| to be q, where a is a real-valued parameter. The density function G(q; a) is a projection of the two-electron radial density D 2(r 1, r 2) along lines r 1ar 2 ± q = 0 in the r 1 r 2 plane onto a point in the qa plane, and connects three densities S(s), D(r), and T(t), defined independently in the literature, as a smooth function of a: For an N-electron (N ≥ 2) system, S(s) = G(s; + 1), D(r) = 2G(r; 0)/(N − 1), and T(t) = G(|t|;−1)/2, where S(s) and T(t) are the electron-pair radial sum and difference densities, respectively, and D(r) is the single-electron radial density. Simple illustrations are given for the helium atom in the ground 1s2 and the first excited 1s2s 3S states.
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