Atomic energies from renormalization of the large-dimension limit

Sabre Kais, Stella M. Sung, Dudley R. Herschbach

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Abstract

By augmenting Hartree-Fock (HF) results for nonrelativistic ground-state energies of N-electron atoms by analytic expressions for the D -→ ∞ limit derived by Loeser, we obtain a simple renormalization procedure which substantially enhances accuracy. A renormalized nuclear charge, Z , is found which renders the dimensionally scaled energy at D → ∞ a good approximation to that for D = 3 with the actual Z. The renormalized charge is readily evaluated by comparing the HF energy (or any other input approximation) with its D → ∞ limit. For atoms with any N or Z, the computations are elementary, requiring little more than solution of a quartic equation. With only HF input in addition to the D →; ∞ limit, the renormalization procedure yields about 2/3 or more of the correlation energy, for neutral atoms with N = Z = 2 → 86. Further improvements in the method seem feasible, but will require better means to incorporate shell-structure in the large-D limit.

Original languageEnglish
Pages (from-to)5184-5196
Number of pages13
JournalThe Journal of Chemical Physics
Volume99
Issue number7
DOIs
Publication statusPublished - 1 Jan 1993

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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