A double expansion method for calculating molecular properties: III. Screening in one and two-electron diatomie molecules

C. D.H. Chisholm, K. B. Lodge

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We have extended a form of double perturbation theory for molecules by including a screening constant in the calculation. We have computed the ground state energies for the diatomic systems H2+, HHe2+, H2 and HHe+ with inclusion of screening. A comparison of the results with those in the unscreened approximation is interesting. Thus for the one-electron systems the energies up to second order are better if we do not include screening. However, for the two-electron systems the energies up to second order are improved by screening except at small internuclear separation.

Original languageEnglish (US)
Pages (from-to)673-680
Number of pages8
JournalMolecular Physics
Volume22
Issue number4
DOIs
StatePublished - Jan 1 1971

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molecular properties
Screening
screening
Electrons
Molecules
expansion
molecules
electrons
Ground state
energy
perturbation theory
inclusions
ground state
approximation

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A double expansion method for calculating molecular properties : III. Screening in one and two-electron diatomie molecules. / Chisholm, C. D.H.; Lodge, K. B.

In: Molecular Physics, Vol. 22, No. 4, 01.01.1971, p. 673-680.

Research output: Contribution to journalArticle

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