Explicit large nuclear charge limit of electronic ground states for Li, Be, B, C, N, O, F, Ne and basic aspects of the periodic table

G. Friesecke, B.D. Goddard

Research output: Contribution to journalArticlepeer-review

Abstract

This paper is concerned with the Schrödinger equation for atoms and ions with $N=1$ to 10 electrons. In the asymptotic limit of large nuclear charge Z, we determine explicitly the low-lying energy levels and eigenstates. The asymptotic energies and wavefunctions are in good quantitative agreement with experimental data for positive ions, and in excellent qualitative agreement even for neutral atoms ($Z=N$). In particular, the predicted ground state spin and angular momentum quantum numbers ($^1S$ for He, Be, Ne, $^2S$ for H and Li, $^4S$ for N, $^2P$ for B and F, and $^3P$ for C and O) agree with experiment in every case. The asymptotic Schrödinger ground states agree, up to small corrections, with the semiempirical hydrogen orbital configurations developed by Bohr, Hund, and Slater to explain the periodic table. In rare cases where our results deviate from this picture, such as the ordering of the lowest $^1D^o$ and $^3S^o$ states of the carbon isoelectronic sequence, experiment confirms our predictions and not Hund's.
Original languageEnglish
Pages (from-to)631-664
Number of pages34
JournalSIAM Journal on Mathematical Analysis
Volume41
Issue number2
DOIs
Publication statusPublished - 1 Jan 2009

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