Quantum chemical study of [AuClx(H2O)4-x]3-x (x=4,2) complexes

Daria A. Pichugina; Alexander F. Shestakov; Nikolai E. Kuz'menko

doi:10.1117/12.545630

12 January 2004 Quantum chemical study of [AuCl_x(H₂O)_4-x]^3-x(x=4,2) complexes

Daria A. Pichugina, Alexander F. Shestakov, Nikolai E. Kuz'menko

Proceedings Volume 5311, 14th Symposium on High-Resolution Molecular Spectroscopy; (2004) https://doi.org/10.1117/12.545630
Event: 14th Symposium on High-Resolution Molecular Spectroscopy, 2003, Krasnoyarsk, Russian Federation

Abstract

The structures of AuCl₄^-, AuCl₃(H₂O) and [AuCl₂(H₂O)₂]⁺ complexes were calculated by different methods of quantum chemistry. Basing of the calculation results, Density Functional Theory (DFT) with exchange-correlation PBE functional was chosen as the best one.

Citation Download Citation

Daria A. Pichugina, Alexander F. Shestakov, and Nikolai E. Kuz'menko "Quantum chemical study of [AuCl_x(H₂O)_4-x]^3-x(x=4,2) complexes", Proc. SPIE 5311, 14th Symposium on High-Resolution Molecular Spectroscopy, (12 January 2004); https://doi.org/10.1117/12.545630

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