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Valence-Only Correlation in LiH and BeH(+*)
The pseudonatural orbital procedure has been applied to the calculation of the potential energy curve of LiH and the dissociation energy of BeH(+). Only the two-electron bonding pair is correlated and estimates of σ and π type correlation are obtained. The results for LiH are in good agreement with...
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| Udgivet i: | J Res Natl Bur Stand A Phys Chem |
|---|---|
| Main Authors: | , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
National Institute of Standards and Technology
1968
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6640588/ https://ncbi.nlm.nih.gov/pubmed/31824079 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.6028/jres.072A.009 |
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