The Coulomb Hole of 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-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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This research has been funded by the Spanish MINECO/FEDER Projects CTQ2014-52525-P (E.M.), CTQ2017-85341-P (M.S.), CTQ2015-67608-P (X.L.), CTQ2015-67660-P (J.M.U.) and EUIN2017- 88605 (E.M.), the Basque Country Consolidated Group Project No. IT588-13, and the Generalitat de Catalunya (Project 2017SGR39, Xarxa de Referència en Química Teòrica i Computacional, and the ICREA Academia 2014 prize (M.S.)). The FEDER grant UNGI10-4E801 (European fund for Regional Development) has also supported this research. M.R.M. acknowledges the Spanish Ministry of Education, Culture and Sports for the doctoral grants FPU-2013/ 00176. E.R.C. and E.M. acknowledge funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Sklodowska-Curie grant agreement (No. 660943).

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7 p.

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application/pdf

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eng

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Wiley Open Access

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info:eu-repo/grantAgreement/MINECO//CTQ2014-52525-P/ES/FUNCIONALES DFT PARA EL CALCULO DE PROPIEDADES OPTICAS NO LINEALES/

info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2017-85341-P/ES/AVANCES EN LA REACTIVIDAD DE FULLERENOS Y NANOTUBOS: ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION/

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Reproducció digital del document publicat a: https://doi.org/10.1002/open.201800235

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ChemistryOpen, 2019, vol. 8, núm. 4, p. 411-417

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Articles publicats (D-Q)

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Reconeixement-NoComercial-SenseObraDerivada 4.0 Internacional

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http://creativecommons.org/licenses/by-nc-nd/4.0

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Rodríguez Mayorga, Mauricio Ramos Cordoba, Eloy López, Xabier Solà i Puig, Miquel Ugalde, Jesús M. Matito i Gras, Eduard 2019 The Coulomb Hole of Ne atom ChemistryOpen 8 4 411 417

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Estructura electrònica

Electronic structure

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The Coulomb Hole of Ne atom

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info:eu-repo/semantics/article

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info:eu-repo/semantics/openAccess

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info:eu-repo/semantics/publishedVersion

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