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The Coulomb Hole of the Ne Atom.
Rodríguez-Mayorga, Mauricio; Ramos-Cordoba, Eloy; Lopez, Xabier; Solà, Miquel; Ugalde, Jesus M; Matito, Eduard.
Afiliação
  • Rodríguez-Mayorga M; Kimika Fakultatea Euskal Herriko Unibertsitatea (UPV/EHU) Donostia International Physics Center (DIPC) P.K. 1072 20080 Donostia, Euskadi Spain E-mail: eloy.raco_at_gmail.com.
  • Ramos-Cordoba E; Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química University of Girona C/ Maria Aurèlia Capmany, 69 17003 Girona Catalonia Spain.
  • Lopez X; Kimika Fakultatea Euskal Herriko Unibertsitatea (UPV/EHU) Donostia International Physics Center (DIPC) P.K. 1072 20080 Donostia, Euskadi Spain E-mail: eloy.raco_at_gmail.com.
  • Solà M; Kimika Fakultatea Euskal Herriko Unibertsitatea (UPV/EHU) Donostia International Physics Center (DIPC) P.K. 1072 20080 Donostia, Euskadi Spain E-mail: eloy.raco_at_gmail.com.
  • Ugalde JM; Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química University of Girona C/ Maria Aurèlia Capmany, 69 17003 Girona Catalonia Spain.
  • Matito E; Kimika Fakultatea Euskal Herriko Unibertsitatea (UPV/EHU) Donostia International Physics Center (DIPC) P.K. 1072 20080 Donostia, Euskadi Spain E-mail: eloy.raco_at_gmail.com.
ChemistryOpen ; 8(4): 411-417, 2019 Apr.
Article em En | MEDLINE | ID: mdl-30976484
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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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: ChemistryOpen Ano de publicação: 2019 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: ChemistryOpen Ano de publicação: 2019 Tipo de documento: Article