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 | |
| State | Published - Jan 1 1971 |
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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 journal › Article
}
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.
PY - 1971/1/1
Y1 - 1971/1/1
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
VL - 22
SP - 673
EP - 680
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 4
ER -