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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
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Friesecke, Gero and Goddard, B. (Benjamin) (2009) 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. SIAM Journal on Mathematical Analysis, Vol.41 (No.2). pp. 631-664. doi:10.1137/080729050 ISSN 0036-1410.
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Official URL: http://dx.doi.org/10.1137/080729050
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.
Item Type: | Journal Article | ||||
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Alternative Title: | Explicit large nuclear charge limit of electronic ground states for Lithium, Beryllium, Boron, Carbon, Nitrogen, Oxygen, Fluorine, Neon and basic aspects of the periodic table | ||||
Subjects: | Q Science > QC Physics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Mathematics | ||||
Library of Congress Subject Headings (LCSH): | Quantum chemistry -- Research, Electronic structure -- Research, Periodic law -- Research, Schrödinger equation, Particles (Nuclear physics) -- Research | ||||
Journal or Publication Title: | SIAM Journal on Mathematical Analysis | ||||
Publisher: | Society for Industrial and Applied Mathematics | ||||
ISSN: | 0036-1410 | ||||
Official Date: | 21 May 2009 | ||||
Dates: |
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Volume: | Vol.41 | ||||
Number: | No.2 | ||||
Page Range: | pp. 631-664 | ||||
DOI: | 10.1137/080729050 | ||||
Status: | Peer Reviewed | ||||
Access rights to Published version: | Open Access (Creative Commons) |
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