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Analysis of correlation effects in HeI, LiI and BeI iso-electronic sequences by Z-expansion methods

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Abstract

Correlation effects for the energy and the expectation values of the electron-nuclear attraction and the inter-electronic repulsion in atomic states are discussed in terms of Z expansions for these quantities. Numerical examples are given for the HeI, LiI and BeI iso-electronic sequences.

It is shown that a series expansion of the type 〈V en 〉=2ɛ0Z2 + ɛ1Z (a.u.) gives very accurate results for the expectation value of the electron-nuclear attraction.

Zusammenfassung

Der Korrelationsanteil an der Energie und an den Erwartungswerten der Elektron-Kernanziehung sowie der Elektronenabstoßung für atomare Zustände wird mit Hilfe der Z-Entwicklung dieser Größen diskutiert. Für die isoelektronischen Reihen HeI LiI und BeI werden numerische Beispiele angegeben. Es wird gezeigt, daß eine Reihenentwicklung vom Typ 〈V en 〉+2ɛZ2 + ɛ1Z(a.E.) sehr genaue Ergebnisse für den Erwartungswert der Elektron-Kernanziehung liefert.

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Authors and Affiliations

  1. Department of Chemistry, Queen's University, Kingston, Ontario, Canada

    J. P. Colpa & M. F. J. Islip

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  1. J. P. Colpa
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  2. M. F. J. Islip
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Colpa, J.P., Islip, M.F.J. Analysis of correlation effects in HeI, LiI and BeI iso-electronic sequences by Z-expansion methods. Theoret. Chim. Acta 27, 25–32 (1972). https://doi.org/10.1007/BF00528222

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