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Proceedings Paper

Quantum chemical study of [AuClx(H2O)4-x]3-x (x=4,2) complexes
Author(s): Daria A. Pichugina; Alexander F. Shestakov; Nikolai E. Kuz'menko
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Paper 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.

Paper Details

Date Published: 12 January 2004
PDF: 4 pages
Proc. SPIE 5311, 14th Symposium on High-Resolution Molecular Spectroscopy, (12 January 2004); doi: 10.1117/12.545630
Show Author Affiliations
Daria A. Pichugina, M.V. Lomonosov Moscow State Univ. (Russia)
Insitute of Problems of Chemical Physics (Russia)
Alexander F. Shestakov, Institute of Problems of Chemical Physics (Russia)
Nikolai E. Kuz'menko, M.V. Lomonosov Moscow State Univ. (Russia)


Published in SPIE Proceedings Vol. 5311:
14th Symposium on High-Resolution Molecular Spectroscopy

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