Atomic shell structure in Hartree—Fock theory

The radial density distribution function computed from the spherically averaged numerical Hartree—Fock density is found to reveal distinct topological features characteristic of the shell structure of atoms beyond Ar for which hitherto reported studies based on the analytical Hartree—Fock density do...

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Bibliographic Details
Published inChemical physics letters Vol. 205; no. 2; pp. 313 - 316
Main Authors Sen, K.D., Slamet, Marlina, Sahni, Viraht
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 09.04.1993
Elsevier Science
Subjects
Ab initio calculations
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Radial distribution function
Atoms
Theoretical study
Hartree Fock theory
Calcium Atoms
Rubidium Atoms
Density distribution
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Summary:The radial density distribution function computed from the spherically averaged numerical Hartree—Fock density is found to reveal distinct topological features characteristic of the shell structure of atoms beyond Ar for which hitherto reported studies based on the analytical Hartree—Fock density do not show the formal shell structure. Based on the numerical evidence, the location of the midpoint corresponding to the last two successive points of inflection in the distribution function is proposed to define the core—valence separation for heavier atoms ( Z⩾19).
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(93)89248-G