Abstract
Hybrid density functional theory (DFT) calculations are performed to study AuX 2 (X=Cl, Br, and I) clusters in the neutral and anionic charge states. The equilibrium geometries of AuX 2 and AuX 2 − are linear structures. The ground states of AuX 2 and AuX 2 − are doublet ( 2 Π g ) and singlet ( 1 Σ g ), 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.
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