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

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Abstract

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.

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Acknowledgements

The authors gratefully thank Mr. Xiaosong Li, in Wayne State University, for discussing the usage of Gaussian 98. This work is partially supported by the National Project for the Development of Key Fundamental Sciences in China (G1999075305), by the National Natural Science Foundation of China (20025309, 10074058), by the Foundation of Ministry of Education of China, and by the Foundation of the Chinese Academy of Science.

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