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

DOI10.1137/080729050zbMATH Open1187.81103arXiv0807.0628OpenAlexW2151698022MaRDI QIDQ3553804FDOQ3553804

Authors: B. D. Goddard, Gero Friesecke 

Publication date: 21 April 2010

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

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.

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

Recommendations

• scientific article; zbMATH DE number 4122503
• scientific article; zbMATH DE number 17424
• Atoms in strong magnetic fields: the high field limit at fixed nuclear charge.
• Asymptotics-based CI models for atoms: properties, exact solution of a minimal model for Li to Ne, and application to atomic spectra
• scientific article; zbMATH DE number 764386

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)

Cited In (6)

• Efficient algorithm for two-center Coulomb and exchange integrals of electronic prolate spheroidal orbitals
• 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
• 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
• Seven useful questions in density functional theory

This page was built for publication: 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

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q3553804)