Optimal Hylleraas wave functions |
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Authors: | Toshikatsu Koga Kazunori Matsui |
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Affiliation: | 1. Department of Applied Chemistry, Muroran Institute of Technology, 050, Muroran, Hokkaido, Japan
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Abstract: | Hylleraas wave functions composed of the optimally combinedN terms (2 N 20) are presented for two-electron atoms with nuclear chargesZ = 1 (H–), 2(He), 3(Li+), 5(B3+), and 10(Ne8+). The spherically-averaged electron density (r) and electron-pair densityh(r12) are constructed in a simple and analytical functional form from the 20-term functions. Comparison of several one- and two-electron moments rk and r12k shows that the present density functions have near-exact accuracy. |
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Keywords: | KeywordHeading" >PACS 31.20.Di 31.20.Tz 31.90. + s |
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