Comment on "The diatomic dication CuZn2+ in the gas phase" [J. Chem. Phys. 135, 034306 (2011)]

Abstrakt

Coupled-cluster results for CuZn(n+) (n = 0, 1, 2) are presented and compared with the DFT values. It was found that the ground state is unstable and two excited states metastable states of CuZn(2+) had been observed in the experiment and their ionization energies had been previously overestimated by the DFT calculations

Klíčová slova

• coupled cluster method
• DFT
• transition - metal diatomics
• diatomic dications