title: Comment on "The diatomic dication CuZn2+ in the gas phase" [J. Chem. Phys. 135, 034306 (2011)].
abstract: 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 (2)Σ(+) electronic ground state of CuZn(2+), characterized as the metastable ground state by DFT calculations, is a repulsive state instead. The (2)Δ and (2)Π metastable states of CuZn(2+), on the other hand, should be responsible for the formation mechanism of the dication through the near-resonant electron transfer CuZn(+) + Ar(+) → CuZn(2+) + Ar reaction.
authors: Jiří
authors: J
authors: Fišer
authors: Reinaldo Pis
authors: RP
authors: Diez
authors: Klaus
authors: K
authors: Franzreb
authors: Julio A
authors: JA
authors: Alonso