Assignment of photoelectron spectra of AuX2 (X=Cl, Br, and I) clusters

Hybrid density functional theory (DFT) calculations are performed to study AuX2 (X=Cl, Br, and I) clusters in the neutral and anionic charge states. The equilibrium geometries of AuX2 and AuX2− are linear structures. The ground states of AuX2 and AuX2− are doublet (2Πg) and singlet (1Σg), respectively. Time-dependent DFT is used to calculate the low-lying excited states. The theoretical assignment for the features in the experimental photoelectron spectra is given. All results obtained are in good agreement with the available experimental data.