Strongly separated pairs of core electrons in computed ground states of small molecules

We have performed full configuration interaction computations of the ground states of the molecules Be, BeH(2), Li, LiH, B, and BH and verified that the core electrons constitute “separated electron pairs.” These separated pairs of core electrons have nontrivial structure; the core pair does not sim...

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Detalles Bibliográficos
Autores principales: Gottlieb, Alex D., Weishäupl, Rada M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2013
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3564454/
https://www.ncbi.nlm.nih.gov/pubmed/23459686
http://dx.doi.org/10.1016/j.comptc.2012.11.024

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3564454/
https://www.ncbi.nlm.nih.gov/pubmed/23459686
http://dx.doi.org/10.1016/j.comptc.2012.11.024

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