Few electron systems confined in Gaussian potential wells and connection to Hooke atoms
dc.contributor.author | Telleria Allika, Xabier | |
dc.contributor.author | Mercero Larraza, José María ![]() | |
dc.contributor.author | Ugalde Uribe-Etxebarria, Jesús | |
dc.contributor.author | López de Pariza Sanz, Xabier | |
dc.contributor.author | Matxain Beraza, Jon Mattin ![]() | |
dc.date.accessioned | 2023-01-30T18:32:02Z | |
dc.date.available | 2023-01-30T18:32:02Z | |
dc.date.issued | 2023-03 | |
dc.identifier.citation | International Journal of Quantum Chemistry 123(5) : (2023) // Article ID e27043 | es_ES |
dc.identifier.issn | 0020-7608 | |
dc.identifier.issn | 1097-461X | |
dc.identifier.uri | http://hdl.handle.net/10810/59559 | |
dc.description.abstract | In this work, we have computed and implemented one-body integrals concerning Gaussian confinement potentials over Gaussian basis functions. Then, we have set an equivalence between Gaussian and Hooke atoms and we have observed that, according to singlet and triplet state energies, both systems are equivalent for large confinement depth for a series of even number of electrons n = 2, 4, 6, 8 and 10. Unlike with harmonic potentials, Gaussian confinement potentials are dissociative for small enough depth parameter; this feature is crucial in order to model phenomena such as ionization. In this case, in addition to corresponding Taylor-series expansions, the first diagonal and sub-diagonal Pade approximant were also obtained, useful to compute the upper and lower limits for the dissociation depth. Hence, this method introduces new advantages compared to others. | es_ES |
dc.description.sponsorship | This research was funded by Eusko Jaurlaritza (the Basque Government), through Consolidated Group Project No. IT1254-19 and IT1584-22. Technical and human support provided by IZO-SGI, SGIker (UPV/EHU, MICINN, GV/EJ, ERDF and ESF) is gratefully acknowledged. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | Wiley | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.subject | Gaussian potential | es_ES |
dc.subject | Hooke atom | es_ES |
dc.subject | Pade approximants | es_ES |
dc.subject | Yukawa screening | es_ES |
dc.title | Few electron systems confined in Gaussian potential wells and connection to Hooke atoms | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | © 2022 The Authors.International Journal of Quantum Chemistrypublished by Wiley Periodicals LLC This is an open access article under the terms of theCreative Commons AttributionLicense, which permits use, distribution and reproduction in any medium,provided the original work is properly cited. | es_ES |
dc.rights.holder | Atribución 3.0 España | * |
dc.relation.publisherversion | https://onlinelibrary.wiley.com/doi/10.1002/qua.27043 | es_ES |
dc.identifier.doi | 10.1002/qua.27043 | |
dc.departamentoes | Polímeros y Materiales Avanzados: Física, Química y Tecnología | es_ES |
dc.departamentoeu | Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia | es_ES |
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Except where otherwise noted, this item's license is described as © 2022 The Authors.International Journal of Quantum Chemistrypublished by Wiley Periodicals LLC
This is an open access article under the terms of theCreative Commons AttributionLicense, which permits use, distribution and reproduction in any medium,provided the original work is properly cited.