Hydrolysis of As(III): A femtosecond process

被引：14

作者：

Bhattacharjee, Anirban ^{[1
]}

Hofer, Thomas S. ^{[1
]}

Pribil, Andreas B. ^{[1
]}

Randolf, Bernhard R. ^{[1
]}

Rode, Bernd M. ^{[1
]}

机构：

[1] Univ Innsbruck, Inst Gen Inorgan & Theoret Chem, Theoret Chem Div, A-6020 Innsbruck, Austria

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 473卷 / 1-3期

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; ELECTRONIC POPULATION ANALYSIS; AQUEOUS-SOLUTION; WAVE FUNCTIONS; BASIS-SETS; ION; FORCE; WATER;

D O I：

10.1016/j.cplett.2009.03.011

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：

A Quantum Mechanical Charge Field Molecular Dynamics (QMCF-MD) study of As(III) in aqueous medium was carried out, in order to gain insight into its solvation behavior, both in structural and dynamic aspects. Immediately after the formation of the hydrated As(3+) ion, a two step hydrolysis was observed resulting in the As(OH)(2)(+) species which seems to be the stable species of As(III) in water. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：176 / 178

页数：3

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