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Cover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019)

The Cover Feature displays the profile of the Coulomb hole of Ne surrounded by a cloud of neon atoms. Our quantum chemical calculations show that correlation of the core electrons manifests itself as a shoulder in the profile of the Coulomb hole at short interelectronic distances. This feature is ve...

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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:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6442686/
http://dx.doi.org/10.1002/open.201900072
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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 The Cover Feature displays the profile of the Coulomb hole of Ne surrounded by a cloud of neon atoms. Our quantum chemical calculations show that correlation of the core electrons manifests itself as a shoulder in the profile of the Coulomb hole at short interelectronic distances. This feature is very sensitive to the quality of the basis set in the core region. For the rest of second‐row atoms, except Li, a shoulder or a maximum is also obtained at short electron‐electron distances, which is also due to the correlation of the electrons in the K shell. More information can be found in the Full Paper by M. Rodríguez‐Mayorga et al. on page 411 in Issue 4, 2019 (DOI: 10.1002/open.201800235).[Image: see text]
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spelling pubmed-64426862019-04-11 Cover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019) Rodríguez‐Mayorga, Mauricio Ramos‐Cordoba, Eloy Lopez, Xabier Solà, Miquel Ugalde, Jesus M. Matito, Eduard ChemistryOpen Cover Pictures The Cover Feature displays the profile of the Coulomb hole of Ne surrounded by a cloud of neon atoms. Our quantum chemical calculations show that correlation of the core electrons manifests itself as a shoulder in the profile of the Coulomb hole at short interelectronic distances. This feature is very sensitive to the quality of the basis set in the core region. For the rest of second‐row atoms, except Li, a shoulder or a maximum is also obtained at short electron‐electron distances, which is also due to the correlation of the electrons in the K shell. More information can be found in the Full Paper by M. Rodríguez‐Mayorga et al. on page 411 in Issue 4, 2019 (DOI: 10.1002/open.201800235).[Image: see text] John Wiley and Sons Inc. 2019-03-07 /pmc/articles/PMC6442686/ http://dx.doi.org/10.1002/open.201900072 Text en © 2019 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim
spellingShingle Cover Pictures
Rodríguez‐Mayorga, Mauricio
Ramos‐Cordoba, Eloy
Lopez, Xabier
Solà, Miquel
Ugalde, Jesus M.
Matito, Eduard
Cover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019)
title Cover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019)
title_full Cover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019)
title_fullStr Cover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019)
title_full_unstemmed Cover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019)
title_short Cover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019)
title_sort cover feature: the coulomb hole of the ne atom (chemistryopen 4/2019)
topic Cover Pictures
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6442686/
http://dx.doi.org/10.1002/open.201900072
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