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