Correlation energies in the isoelectronic series of He, Li, Be and Ne

Antonio Rizzo; Enrico Clementi; Masahiro Sekiya

doi:10.1016/0009-2614(91)85087-D

Chemical Physics Letters

Paper

01 Mar 1991

Correlation energies in the isoelectronic series of He, Li, Be and Ne

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Abstract

The correlation energy is computed for the neutral ground-state atoms and selected ions of the two, three, four and ten electron isoelectronic series. We perform large-scale configuration-interaction calculations using extended basis sets of spherical Gaussian-type orbitals (GTOs), from s to i functions. © 1991.

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Study of the electronic structure of molecules. XV. Comments on the molecular orbital valency state and on the molecular orbital energies

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