Comment on 'The diatomic dication CuZn{sup 2+} in the gas phase' [J. Chem. Phys. 135, 034306 (2011)]

Journal Article · Thu Feb 21 00:00:00 EST 2013 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4791759· OSTI ID:22105387

Fiser, Jiri ^[1]; Diez, Reinaldo Pis ^[2]; Franzreb, Klaus ^[3]; Alonso, Julio A. ^[4]

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1. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Hlavova 2030, 128 40 Prague 2 (Czech Republic)
2. Departamento de Quimica, CEQUINOR, Centro de Quimica Inorganica (CONICET, UNLP), Facultad de Ciencias Exactas, UNLP, CC 962, 1900 La Plata (Argentina)
3. Department of Chemistry and Biochemistry, Arizona State University, Tempe, Arizona 85287 (United States)
4. Departamento de Fisica Teorica, Universidad de Valladolid, E-47011 Valladolid (Spain)

In this Comment, the density functional theory (DFT) calculations carried out by Diez et al. [J. Chem. Phys. 135, 034306 (2011)] are revised within the framework of the coupled-cluster single double triple method. These more sophisticated calculations allow us to show that the {sup 2}{Sigma}{sup +} electronic ground state of CuZn{sup 2+}, characterized as the metastable ground state by DFT calculations, is a repulsive state instead. The {sup 2}{Delta} and {sup 2}{Pi} metastable states of CuZn{sup 2+}, on the other hand, should be responsible for the formation mechanism of the dication through the near-resonant electron transfer CuZn{sup +}+ Ar{sup +}{yields} CuZn{sup 2+}+ Ar reaction.

• OSTI ID: 22105387
• Journal Information: Journal of Chemical Physics, Vol. 138, Issue 7; Other Information: (c) 2013 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ARGON
ARGON IONS
ATOM-MOLECULE COLLISIONS
CATIONS
CHARGE EXCHANGE
COPPER ALLOYS
DENSITY FUNCTIONAL METHOD
ELECTRON TRANSFER
GROUND STATES
METASTABLE STATES
REACTION KINETICS
ZINC ALLOYS