Electron correlation energy in confined two-electron systems

Radial, angular and total correlation energies are calculated for four two-electron systems with atomic numbers Z = 0 – 3 confined within an impenetrable sphere of radius R. We report accurate results for the non-relativistic, restricted Hartree–Fock and radial limit energies over a range of confine...

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Bibliographic Details
Published in:Physics letters. A 2010-09, Vol.374 (43), p.4415-4419
Main Authors: Wilson, C.L., Montgomery, H.E., Sen, K.D., Thompson, D.C.
Format: Article
Language:English
Subjects:
Angular correlation
Atomic properties
Confinement
Constraining
Correlation
Mathematical analysis
Offsets
Solid state physics
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Summary:Radial, angular and total correlation energies are calculated for four two-electron systems with atomic numbers Z = 0 – 3 confined within an impenetrable sphere of radius R. We report accurate results for the non-relativistic, restricted Hartree–Fock and radial limit energies over a range of confinement radii from 0.05 – 10 a 0 . At small R, the correlation energies approach limiting values that are independent of Z while at intermediate R, systems with Z ⩾ 1 exhibit a characteristic maximum in the correlation energy resulting from an increase in the angular correlation energy which is offset by a decrease in the radial correlation energy.
ISSN:0375-9601
1873-2429
DOI:10.1016/j.physleta.2010.08.071