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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...
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| Autori principali: | , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
1980
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC348576/ https://ncbi.nlm.nih.gov/pubmed/16592790 |
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