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The Pairwise Correlated Generalized Valence Bond Model of Electronic Structure I; The Estimation of Pair Energies from Orbital Overlaps
A new method for the accurate a priori calculation of atomic and molecular energies is proposed. The new method agrees with experiment to within less than 1 kcal/mole in all cases examined thus far, and is applicable to excited states and to transition states for chemical reactions. Since the new me...
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| Gepubliceerd in: | Proc Natl Acad Sci U S A |
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| Hoofdauteur: | |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
National Academy of Sciences
1974
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| Onderwerpen: | |
| Online toegang: | https://ncbi.nlm.nih.govhttps://pmc.ncbi.nlm.nih.gov/articles/PMC388558/ https://ncbi.nlm.nih.govhttps://pubmed.ncbi.nlm.nih.gov/16592172/ https://ncbi.nlm.nih.govhttps://doi.org/10.1073/pnas.71.7.2795 |
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