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

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

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.

Access

10.1080/00268977100102931

OpenUrl availability

Full text

Cite this

@article{b0c557f6c14848629f677a3da57941b7,

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

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",

doi = "10.1080/00268977100102931",

language = "English (US)",

volume = "22",

pages = "673--680",

journal = "Molecular Physics",

issn = "0026-8976",

publisher = "Taylor and Francis Ltd.",

number = "4",

}

TY - JOUR

T1 - A double expansion method for calculating molecular properties

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.

UR - http://www.scopus.com/inward/record.url?scp=84913265599&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84913265599&partnerID=8YFLogxK

U2 - 10.1080/00268977100102931

DO - 10.1080/00268977100102931

M3 - Article

AN - SCOPUS:84913265599

SN - 0026-8976

VL - 22

SP - 673

EP - 680

JO - Molecular Physics

JF - Molecular Physics

IS - 4

ER -

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

Abstract

Bibliographical note

Access

OpenUrl availability

Other files and links

Fingerprint

Cite this