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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...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
John Wiley and Sons Inc.
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6442686/ http://dx.doi.org/10.1002/open.201900072 |
_version_ | 1783407741628317696 |
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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] |
format | Online Article Text |
id | pubmed-6442686 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | John Wiley and Sons Inc. |
record_format | MEDLINE/PubMed |
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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