On the Electronic Energy of a One-Electron Diatomic Molecule near the United Atom

The behavior of the electronic energy for the ground state of a one-electron heteronuclear diatomic molecule in the vicinity of the united atom is obtained through terms of order R5 in the internuclear distance R. The presence of a term in R5logR reveals that the electronic energy is not an analytic...

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Veröffentlicht in:The Journal of chemical physics 1966-05, Vol.44 (10), p.3934-3940
Hauptverfasser: Brown, W. Byers, Steiner, Erich
Format: Artikel
Sprache:eng
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Zusammenfassung:The behavior of the electronic energy for the ground state of a one-electron heteronuclear diatomic molecule in the vicinity of the united atom is obtained through terms of order R5 in the internuclear distance R. The presence of a term in R5logR reveals that the electronic energy is not an analytic function of R at the united atom. The expansion is checked by means of the Hellmann—Feynman theorem and the work of Dalgarno and Lynn.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1726555