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

DOI10.1137/080729050MaRDI QIDQ3553804zbMATHOpenAlexFDO

Authors B. D. Goddard, Gero Friesecke

Publication date 21 April 2010

Published in SIAM Journal on Mathematical Analysis (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/0807.0628

zbMATH Keywords

electronic structurequantum chemistryperiodic tableSchrödinger equationaufbau principleHund's rules

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Finite-dimensional groups and algebras motivated by physics and their representations (81R05) Atomic physics (81V45) Molecular physics (81V55)

Abstract: This paper is concerned with the Schr"odinger 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 (${}^{1}S$ for He, Be, Ne, ${}^{2}S$ for H and Li, ${}^{4}S$ for N, ${}^{2}P$ for B and F, and ${}^{3}P$ for C and O) agree with experiment in every case. The asymptotic Schr"odinger ground states agree, up to small corrections, with the semi-empirical 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 ${}^1{D}^o$ and ${}^3{S}^o$ states of the Carbon isoelectronic sequence, experiment confirms our, not Hund's, predictions.

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Cited in

(7)

• Seven useful questions in density functional theory
• Asymptotics-based CI models for atoms: properties, exact solution of a minimal model for Li to Ne, and application to atomic spectra
• The \texttt{FermiFab} toolbox for fermionic many-particle quantum systems
• Systematical study on ground-state ionization potentials for Boron and Carbon isoelectronic sequences with \(Z = 6-42\)
• A numerical study of the extended Kohn-Sham ground states of atoms
• Efficient algorithm for two-center Coulomb and exchange integrals of electronic prolate spheroidal orbitals
• Pushing the limits of the periodic table -- a review on atomic relativistic electronic structure theory and calculations for the superheavy elements

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