The Coulomb Hole of the Ne Atom

We analyze the Coulomb hole of Ne from highly‐accurate CISD wave functions obtained from optimized even‐tempered basis sets. Using a two‐fold extrapolation procedure we obtain highly accurate results that recover 97 % of the correlation energy. We confirm the existence of a shoulder in the short‐ran...

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Autores principales: Rodríguez‐Mayorga, Mauricio, Ramos‐Cordoba, Eloy, Lopez, Xabier, Solà, Miquel, Ugalde, Jesus M., Matito, Eduard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2019
Materias:
Full Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6442706/
https://www.ncbi.nlm.nih.gov/pubmed/30976484
http://dx.doi.org/10.1002/open.201800235
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author Rodríguez‐Mayorga, Mauricio
Ramos‐Cordoba, Eloy
Lopez, Xabier
Solà, Miquel
Ugalde, Jesus M.
Matito, Eduard
author_facet Rodríguez‐Mayorga, Mauricio
Ramos‐Cordoba, Eloy
Lopez, Xabier
Solà, Miquel
Ugalde, Jesus M.
Matito, Eduard
author_sort Rodríguez‐Mayorga, Mauricio
collection PubMed
description We analyze the Coulomb hole of Ne from highly‐accurate CISD wave functions obtained from optimized even‐tempered basis sets. Using a two‐fold extrapolation procedure we obtain highly accurate results that recover 97 % of the correlation energy. We confirm the existence of a shoulder in the short‐range region of the Coulomb hole of the Ne atom, which is due to an internal reorganization of the K‐shell caused by electron correlation of the core electrons. The feature is very sensitive to the quality of the basis set in the core region and it is not exclusive to Ne, being also present in most of second‐row atoms, thus confirming that it is due to K‐shell correlation effects.
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spelling pubmed-64427062019-04-11 The Coulomb Hole of the Ne Atom Rodríguez‐Mayorga, Mauricio Ramos‐Cordoba, Eloy Lopez, Xabier Solà, Miquel Ugalde, Jesus M. Matito, Eduard ChemistryOpen Full Papers We analyze the Coulomb hole of Ne from highly‐accurate CISD wave functions obtained from optimized even‐tempered basis sets. Using a two‐fold extrapolation procedure we obtain highly accurate results that recover 97 % of the correlation energy. We confirm the existence of a shoulder in the short‐range region of the Coulomb hole of the Ne atom, which is due to an internal reorganization of the K‐shell caused by electron correlation of the core electrons. The feature is very sensitive to the quality of the basis set in the core region and it is not exclusive to Ne, being also present in most of second‐row atoms, thus confirming that it is due to K‐shell correlation effects. John Wiley and Sons Inc. 2019-02-21 /pmc/articles/PMC6442706/ /pubmed/30976484 http://dx.doi.org/10.1002/open.201800235 Text en ©2019 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc-nd/4.0/ License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.
spellingShingle Full Papers
Rodríguez‐Mayorga, Mauricio
Ramos‐Cordoba, Eloy
Lopez, Xabier
Solà, Miquel
Ugalde, Jesus M.
Matito, Eduard
The Coulomb Hole of the Ne Atom
title The Coulomb Hole of the Ne Atom
title_full The Coulomb Hole of the Ne Atom
title_fullStr The Coulomb Hole of the Ne Atom
title_full_unstemmed The Coulomb Hole of the Ne Atom
title_short The Coulomb Hole of the Ne Atom
title_sort coulomb hole of the ne atom
topic Full Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6442706/
https://www.ncbi.nlm.nih.gov/pubmed/30976484
http://dx.doi.org/10.1002/open.201800235
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