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

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2002年 / 106卷 / 46期

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.

引用

页码：12022 / 12030

页数：9

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