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Transferable Pseudo-Classical Electrons for Aufbau of Atomic Ions
Generalizing the LEWIS reactive force field from electron pairs to single electrons, we present LEWIS• in which explicit valence electrons interact with each other and with nuclear cores via pairwise interactions. The valence electrons are independently mobile particles, following classical equation...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2014
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4119322/ https://ncbi.nlm.nih.gov/pubmed/24752384 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23612 |
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