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Optimal Hylleraas wave functions
Authors:Toshikatsu Koga  Kazunori Matsui
Affiliation:1. Department of Applied Chemistry, Muroran Institute of Technology, 050, Muroran, Hokkaido, Japan
Abstract:Hylleraas wave functions composed of the optimally combinedN terms (2 lEN lE 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 rgr(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 langrkrang and langr12krang shows that the present density functions have near-exact accuracy.
Keywords:  KeywordHeading"  >PACS 31.20.Di  31.20.Tz  31.90. + s
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