Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)]
- Autores
- Pis Diez, Reinaldo; Franzreb, Klaus; Alonso, Julio A.
- Año de publicación
- 2013
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- In this Comment, the density functional theory (DFT) calculations carried out by Diez et al. [J. Chem. Phys. 135, 034306 (2011)10.1063/1.3613624] are revised within the framework of the coupled-cluster single double triple method. These more sophisticated calculations allow us to show that the 2Σ+ electronic ground state of CuZn2+, characterized as the metastable ground state by DFT calculations, is a repulsive state instead. The 2Δ and 2Π metastable states of CuZn2+, on the other hand, should be responsible for the formation mechanism of the dication through the near-resonant electron transfer CuZn+ + Ar+ → CuZn2+ + Ar reaction.
Fil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
Fil: Franzreb, Klaus. Arizona State University; Estados Unidos
Fil: Alonso, Julio A.. Universidad de Valladolid; España - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
.jpg)
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/24015
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Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)]Pis Diez, ReinaldoFranzreb, KlausAlonso, Julio A.https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In this Comment, the density functional theory (DFT) calculations carried out by Diez et al. [J. Chem. Phys. 135, 034306 (2011)10.1063/1.3613624] are revised within the framework of the coupled-cluster single double triple method. These more sophisticated calculations allow us to show that the 2Σ+ electronic ground state of CuZn2+, characterized as the metastable ground state by DFT calculations, is a repulsive state instead. The 2Δ and 2Π metastable states of CuZn2+, on the other hand, should be responsible for the formation mechanism of the dication through the near-resonant electron transfer CuZn+ + Ar+ → CuZn2+ + Ar reaction.Fil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; ArgentinaFil: Franzreb, Klaus. Arizona State University; Estados UnidosFil: Alonso, Julio A.. Universidad de Valladolid; EspañaAmerican Institute of Physics2013-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/24015Pis Diez, Reinaldo; Franzreb, Klaus; Alonso, Julio A.; Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)]; American Institute of Physics; Journal of Chemical Physics; 138; 7; 5-2013; 0771011-07710130021-9606CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1063/1.4791759info:eu-repo/semantics/altIdentifier/url/http://aip.scitation.org/doi/10.1063/1.4791759info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:05:47Zoai:ri.conicet.gov.ar:11336/24015instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:05:48.082CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
| dc.title.none.fl_str_mv |
Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)] |
| title |
Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)] |
| spellingShingle |
Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)] Pis Diez, Reinaldo |
| title_short |
Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)] |
| title_full |
Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)] |
| title_fullStr |
Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)] |
| title_full_unstemmed |
Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)] |
| title_sort |
Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)] |
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Pis Diez, Reinaldo Franzreb, Klaus Alonso, Julio A. |
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Pis Diez, Reinaldo |
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Pis Diez, Reinaldo Franzreb, Klaus Alonso, Julio A. |
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author |
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Franzreb, Klaus Alonso, Julio A. |
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author author |
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https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
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In this Comment, the density functional theory (DFT) calculations carried out by Diez et al. [J. Chem. Phys. 135, 034306 (2011)10.1063/1.3613624] are revised within the framework of the coupled-cluster single double triple method. These more sophisticated calculations allow us to show that the 2Σ+ electronic ground state of CuZn2+, characterized as the metastable ground state by DFT calculations, is a repulsive state instead. The 2Δ and 2Π metastable states of CuZn2+, on the other hand, should be responsible for the formation mechanism of the dication through the near-resonant electron transfer CuZn+ + Ar+ → CuZn2+ + Ar reaction. Fil: Pis Diez, Reinaldo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina Fil: Franzreb, Klaus. Arizona State University; Estados Unidos Fil: Alonso, Julio A.. Universidad de Valladolid; España |
| description |
In this Comment, the density functional theory (DFT) calculations carried out by Diez et al. [J. Chem. Phys. 135, 034306 (2011)10.1063/1.3613624] are revised within the framework of the coupled-cluster single double triple method. These more sophisticated calculations allow us to show that the 2Σ+ electronic ground state of CuZn2+, characterized as the metastable ground state by DFT calculations, is a repulsive state instead. The 2Δ and 2Π metastable states of CuZn2+, on the other hand, should be responsible for the formation mechanism of the dication through the near-resonant electron transfer CuZn+ + Ar+ → CuZn2+ + Ar reaction. |
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2013 |
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2013-05 |
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http://hdl.handle.net/11336/24015 Pis Diez, Reinaldo; Franzreb, Klaus; Alonso, Julio A.; Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)]; American Institute of Physics; Journal of Chemical Physics; 138; 7; 5-2013; 0771011-0771013 0021-9606 CONICET Digital CONICET |
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Pis Diez, Reinaldo; Franzreb, Klaus; Alonso, Julio A.; Comment on “The diatomic dication CuZn2+ in the gas phase” [J. Chem. Phys. 135, 034306 (2011)]; American Institute of Physics; Journal of Chemical Physics; 138; 7; 5-2013; 0771011-0771013 0021-9606 CONICET Digital CONICET |
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