J Chem Phys. 2013 Feb 21;138(7):077101. doi: 10.1063/1.4791759.
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.
在这篇评论中，Diez 等人[J. Chem. Phys. 135, 034306 (2011)]进行的密度泛函理论（DFT）计算在耦合簇单双三方法的框架内进行了修正。这些更复杂的计算使我们能够表明，CuZn(2+)的(2)Σ(+)电子基态，被 DFT 计算特征化为亚稳态基态，实际上是一个排斥态。另一方面，CuZn(2+)的(2)Δ和(2)Π亚稳态态应该通过近共振电子转移 CuZn(+) + Ar(+) → CuZn(2+) + Ar 反应负责二价阳离子的形成机制。
