Comment on "The diatomic dication CuZn<SUP>2+</SUP> in the gas phase" [J. Chem. Phys. 135, 034306 (2011)]

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 + electro...

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Autores principales: Fišer, Jiri, Pis Diez, Reinaldo, Franzreb, Klaus, Alonso, Julio A.
Formato: Articulo Revision
Lenguaje:Inglés
Publicado: 2013
Materias:
Química
Cobre
Zinc
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/85115
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-85115
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
Cobre
Zinc
spellingShingle Química
Cobre
Zinc
Fišer, Jiri
Pis Diez, Reinaldo
Franzreb, Klaus
Alonso, Julio A.
Comment on "The diatomic dication CuZn<SUP>2+</SUP> in the gas phase" [J. Chem. Phys. 135, 034306 (2011)]
topic_facet Química
Cobre
Zinc
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.
format Articulo
Revision
author Fišer, Jiri
Pis Diez, Reinaldo
Franzreb, Klaus
Alonso, Julio A.
author_facet Fišer, Jiri
Pis Diez, Reinaldo
Franzreb, Klaus
Alonso, Julio A.
author_sort Fišer, Jiri
title Comment on "The diatomic dication CuZn<SUP>2+</SUP> in the gas phase" [J. Chem. Phys. 135, 034306 (2011)]
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)]
publishDate 2013
url http://sedici.unlp.edu.ar/handle/10915/85115
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AT franzrebklaus commentonthediatomicdicationcuznsup2supinthegasphasejchemphys1350343062011
AT alonsojulioa commentonthediatomicdicationcuznsup2supinthegasphasejchemphys1350343062011
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