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Core Polarization in Li2

The contribution of core polarizaiion to the small binding energy of Li₂ and its sensitivity to the crudeness of the outer molecular orbitals used was examined by calculated values. Callaway-s potential Vp resulting from the instantaneous polarization of (Li⁺) by a slow electron. The main parting co...

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Bibliographic Details
Published in:The Journal of chemical physics 1961-03, Vol.34 (3), p.1078-1079
Main Authors: Sinanoǧlu, Oktay, Mortensen, Earl M.
Format: Article
Language:English
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Summary:The contribution of core polarizaiion to the small binding energy of Li₂ and its sensitivity to the crudeness of the outer molecular orbitals used was examined by calculated values. Callaway-s potential Vp resulting from the instantaneous polarization of (Li⁺) by a slow electron. The main parting coming from the dipole terms, was used. Results showed that core polarization contributed appreciably to the total energies of Li and Liz; however, the effects on the two almost cancel and yield a small coniribution to the binding energy. (N.W.R.)
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1731657