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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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Bibliografski detalji
Glavni autori: Ekesan, Solen, Kale, Seyit, Herzfeld, Judith
Format: Artigo
Jezik:Inglês
Izdano: 2014
Teme:
Online pristup: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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