Pseudo-potential calculation of atomic interactions

The use of atomic pseudo-potentials in calculations of atomic interactions is briefly discussed. It is shown that an appropriate choice of pseudo-potential leads to the appearance of the van der Waals interactions in first order. Care is needed in the choice of the core-core interaction potential le...

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Bibliographic Details
Published inChemical physics letters Vol. 7; no. 2; pp. 265 - 267
Main Authors Dalgarno, A., Bottcher, C., Victor, G.A.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.10.1970
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Summary:The use of atomic pseudo-potentials in calculations of atomic interactions is briefly discussed. It is shown that an appropriate choice of pseudo-potential leads to the appearance of the van der Waals interactions in first order. Care is needed in the choice of the core-core interaction potential lest spurious long-range forces appear. Explicit calculations are reported for the 2Σ + g and 2Σ + u ground states of Li + 2 and comparison made with the results of conventional calculations. High accuracy is obtained over a wide range of internuclear separations.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(70)80304-9