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

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

doi:10.1080/00268977100102931

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

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

Chemical Engineering

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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 language	English (US)
Pages (from-to)	673-680
Number of pages	8
Journal	Molecular Physics
Volume	22
Issue number	4
DOIs	https://doi.org/10.1080/00268977100102931
State	Published - 1971

Bibliographical note

Funding Information:
One of us (K. B. L.) would like to acknowledge the support of the Science Research Council (U.K.). We would also like to acknowledge the support of the U.S. Army through its European Research Office.

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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.",

author = "Chisholm, {C. D.H.} and Lodge, {K. B.}",

note = "Funding Information: One of us (K. B. L.) would like to acknowledge the support of the Science Research Council (U.K.). We would also like to acknowledge the support of the U.S. Army through its European Research Office.",

year = "1971",

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T2 - III. Screening in one and two-electron diatomie molecules

AU - Chisholm, C. D.H.

AU - Lodge, K. B.

N1 - Funding Information: One of us (K. B. L.) would like to acknowledge the support of the Science Research Council (U.K.). We would also like to acknowledge the support of the U.S. Army through its European Research Office.

PY - 1971

Y1 - 1971

N2 - 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.

AB - 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.

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JF - Molecular Physics

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

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