Comment on "The diatomic dication CuZn<SUP>2+</SUP> in the gas phase" [J. Chem. Phys. 135, 034306 (2011)]
- Autores
- Fišer, Jiri; Pis Diez, Reinaldo; Franzreb, Klaus; Alonso, Julio A.
- Año de publicación
- 2013
- Idioma
- inglés
- Tipo de recurso
- reseña artículo
- Estado
- versión publicada
- Descripción
- In this Comment, the density functional theory (DFT) calculations carried out by Diez [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.
Centro de Química Inorgánica - Materia
-
Química
Cobre
Zinc - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- http://creativecommons.org/licenses/by-nc-sa/4.0/
- Repositorio
.jpg)
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/85115
Ver los metadatos del registro completo
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Comment on "The diatomic dication CuZn<SUP>2+</SUP> in the gas phase" [J. Chem. Phys. 135, 034306 (2011)]Fišer, JiriPis Diez, ReinaldoFranzreb, KlausAlonso, Julio A.QuímicaCobreZincIn this Comment, the density functional theory (DFT) calculations carried out by Diez [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.Centro de Química Inorgánica2013info:eu-repo/semantics/reviewinfo:eu-repo/semantics/publishedVersionRevisionhttp://purl.org/coar/resource_type/c_dcae04bcinfo:ar-repo/semantics/resenaArticuloapplication/pdfhttp://sedici.unlp.edu.ar/handle/10915/85115enginfo:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/doi/10.1063/1.4791759info:eu-repo/semantics/reference/url/https://aip.scitation.org/doi/10.1063/1.3613624info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:16:30Zoai:sedici.unlp.edu.ar:10915/85115Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:16:31.144SEDICI (UNLP) - Universidad Nacional de La Platafalse |
| dc.title.none.fl_str_mv |
Comment on "The diatomic dication CuZn<SUP>2+</SUP> in the gas phase" [J. Chem. Phys. 135, 034306 (2011)] |
| title |
Comment on "The diatomic dication CuZn<SUP>2+</SUP> in the gas phase" [J. Chem. Phys. 135, 034306 (2011)] |
| spellingShingle |
Comment on "The diatomic dication CuZn<SUP>2+</SUP> in the gas phase" [J. Chem. Phys. 135, 034306 (2011)] Fišer, Jiri Química Cobre Zinc |
| title_short |
Comment on "The diatomic dication CuZn<SUP>2+</SUP> in the gas phase" [J. Chem. Phys. 135, 034306 (2011)] |
| title_full |
Comment on "The diatomic dication CuZn<SUP>2+</SUP> in the gas phase" [J. Chem. Phys. 135, 034306 (2011)] |
| title_fullStr |
Comment on "The diatomic dication CuZn<SUP>2+</SUP> in the gas phase" [J. Chem. Phys. 135, 034306 (2011)] |
| title_full_unstemmed |
Comment on "The diatomic dication CuZn<SUP>2+</SUP> in the gas phase" [J. Chem. Phys. 135, 034306 (2011)] |
| title_sort |
Comment on "The diatomic dication CuZn<SUP>2+</SUP> in the gas phase" [J. Chem. Phys. 135, 034306 (2011)] |
| dc.creator.none.fl_str_mv |
Fišer, Jiri Pis Diez, Reinaldo Franzreb, Klaus Alonso, Julio A. |
| author |
Fišer, Jiri |
| author_facet |
Fišer, Jiri Pis Diez, Reinaldo Franzreb, Klaus Alonso, Julio A. |
| author_role |
author |
| author2 |
Pis Diez, Reinaldo Franzreb, Klaus Alonso, Julio A. |
| author2_role |
author author author |
| dc.subject.none.fl_str_mv |
Química Cobre Zinc |
| topic |
Química Cobre Zinc |
| dc.description.none.fl_txt_mv |
In this Comment, the density functional theory (DFT) calculations carried out by Diez [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. Centro de Química Inorgánica |
| description |
In this Comment, the density functional theory (DFT) calculations carried out by Diez [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. |
| publishDate |
2013 |
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2013 |
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http://sedici.unlp.edu.ar/handle/10915/85115 |
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eng |
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