Simple Configuration-Interaction Wave Functions. I. Two-Electron Ions: A Numerical Study

The ground state energies of the two-electron ions from H— to Ne8+ are calculated for the simple wave function (1s1s′)+λ(2p)2 with optimized orbital exponents. The use of the difference between the calculated energy and the experimental energy as a function of the atomic number for accurate extrapol...

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Bibliographic Details
Published in:The Journal of chemical physics 1960-05, Vol.32 (5), p.1402-1406
Main Authors: Silverman, J. N., Platas, O., Matsen, F. A.
Format: Article
Language:English
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Summary:The ground state energies of the two-electron ions from H— to Ne8+ are calculated for the simple wave function (1s1s′)+λ(2p)2 with optimized orbital exponents. The use of the difference between the calculated energy and the experimental energy as a function of the atomic number for accurate extrapolation is explored. The expectation values of the operators rn(n≥—2), δ(3)(r1), and δ(3)(r12) are compared with those obtained from more accurate wave functions.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1730930