Monte Carlo simulations of Ag2+ and Ag2 in aqueous solution

被引:1
作者
Dubois, V [1 ]
Archirel, P [1 ]
机构
[1] Univ Paris 11, Chim Phys Lab, UMR 8000, F-91405 Orsay, France
关键词
D O I
10.1021/jp0200775
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We perform Monte Carlo simulations of Ag-2(+) and Ag-2 in aqueous solution. We find that the hydration enthalpies are -5.56 eV for Ag-2(+) and -0.08 eV for Ag-2, and that the redox potential is -2.0 V/NHE for the Ag-2(+)/Ag-2 couple. This redox potential is less negative than that of the Ag+/Ag couple, in agreement with the general,trend, known for larger clusters. Our simulations qualitatively reproduce the absorption spectrum of Ag-2(+), observed in pulse radiolysis. We discuss the methods of calculation of the polarization and of the ionization free energy.
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收藏
页码:12022 / 12030
页数:9
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