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Electron density functions for simple molecules
Trial electron density functions have some conceptual and computational advantages over wave functions. The properties of some simple density functions for H(+)(2) and H(2) are examined. It appears that for a diatomic molecule a good density function would be given by ρ = N(A(2) + B(2)), in which A...
Enregistré dans:
| Publié dans: | Proc Natl Acad Sci U S A |
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| Auteurs principaux: | , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
National Academy of Sciences
1980
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.govhttps://pmc.ncbi.nlm.nih.gov/articles/PMC348576/ https://ncbi.nlm.nih.govhttps://pubmed.ncbi.nlm.nih.gov/16592790/ https://ncbi.nlm.nih.govhttps://doi.org/10.1073/pnas.77.4.1725 |
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