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

共 50 条

[1] Monte Carlo simulations of Ag+ and Ag in aqueous solution.: Redox potential of the Ag+/Ag couple
Dubois, V
Archirel, P
Boutin, A
JOURNAL OF PHYSICAL CHEMISTRY B, 2001, 105 (38): : 9363 - 9369
[2] An ab initio study of charge state effects on the use of Ag2+ and Ag2 for catalytic oxidation of CO
Dholabhai, PP
Ray, AK
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2005, 4 (04): : 1075 - 1091
[3] AG+ OXIDATION BY OZONE AND AG2+ DECOMPOSITION KINETICS IN AQUEOUS PERCHLORATE SOLUTIONS
GORBENKO.DS
BASKOVA, NK
ZHURNAL FIZICHESKOI KHIMII, 1974, 48 (09): : 2225 - 2228
[4] Multiconfiguration calculations of the electronic structure of Ag2 and Ag2+ with an effective core potential:: I.: Atomic calculations and construction of an effective core potential for Ag
Kuznetsov, VG
Abarenkov, IV
Batuev, VA
Titov, AV
Tupitsvn, II
Mosyagin, NS
OPTICS AND SPECTROSCOPY, 1998, 84 (03) : 307 - 312
[5] Model for the magnetoresistance of the silver-rich Ag2+δSe and Ag2+δTe thin films
Xu, Jie
Zhang, Duanming
Yang, Fengxia
Li, Zhihua
Deng, Zongwei
Pan, Yuan
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2008, 41 (11)
[6] Plasticity of the coordination sphere of Ag2+
Grochala, Wojciech
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2006, 243 (11): : R81 - R83
[7] TRANSFORMATIONS IN Ag2 + sigma S and Ag2 + sigma Se: A CALORIMETRIC STUDY.
Shukla, A.K.
Sen, P.
Sarma, D.D.
1600, (86):
[8] Na2AgF4: 1D antiferromagnet with unusually short Ag2+•••Ag2+ separation
Kurzydlowski, Dominik
Mazej, Zoran
Grochala, Wojciech
DALTON TRANSACTIONS, 2013, 42 (06) : 2167 - 2173
[9] A three-dimensional resistor network model for the linear magnetoresistance of Ag2+δSe and Ag2+δTe bulks
Xu, Jie
Zhang, Duanming
Yang, Fengxia
Li, Zhihua
Pan, Yuan
JOURNAL OF APPLIED PHYSICS, 2008, 104 (11)
[10] THE IONIZATION-POTENTIAL OF AG2
BEUTEL, V
BHALE, GL
KUHN, M
DEMTRODER, W
CHEMICAL PHYSICS LETTERS, 1991, 185 (3-4) : 313 - 318

← 1 2 3 4 5 →