The hydration properties of Eu(II) and Eu(III): An ab initio quantum mechanical molecular dynamics study

被引：13

作者：

Canaval, Lorenz 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 | 2015年 / 618卷

关键词：

ELECTRONIC POPULATION ANALYSIS; ABSORPTION FINE-STRUCTURE; AQUEOUS-SOLUTION; QMCF-MD; CHLORIDE SOLUTIONS; WAVE FUNCTIONS; AQUA ION; WATER; SIMULATIONS; LIQUIDS;

D O I：

10.1016/j.cplett.2014.10.060

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 comparison of the hydration characteristics of di- and trivalent europium ions in aqueous solution is presented. The established quantum mechanical charge-field molecular dynamics (QMCF-MD) approach yielded two 30 ps simulations. Significant differences among the two species were found in the Eu-O radial distribution functions, both in good agreement with experiments. The first shell coordination numbers of 8.1 and 8.9 were observed for Eu(II) and Eu(III), respectively. The mean residence time of first shell ligands differ by more than one order of magnitude, the divalent ion's hydration shell being more flexible, which is underlined by a weak ion-water bond strength. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：78 / 82

页数：5

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