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 ((2)Pi(g)) and singlet ((1)Sigma(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. (C) 2003 Elsevier B.V. All rights reserved.