Electron-pair radial density functions |
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Authors: | Toshikatsu Koga Masahiro Sekiya |
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Institution: | (1) Department of Applied Chemistry, Muroran Institute of Technology, Muroran Hokkaido, 050-8585, Japan |
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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
1 + ar
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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Keywords: | |
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