Relativistic density functional theory study on the structure and bonding of U(IV) and Np(IV) hydrates

被引：32

作者：

Tsushima, S ^{[1
]}

Yang, TX

机构：

[1] Nagoya Univ, Dept Mat Phys & Energy Engn, Chikusa Ku, Nagoya, Aichi 4648603, Japan

[2] Ohio State Univ, Dept Chem, Columbus, OH 43210 USA

来源：

CHEMICAL PHYSICS LETTERS | 2005年 / 401卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2004.11.026

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：

The structures of U(IV) and Np(IV) hydrates in aqueous solution have been studied using the relativistic density functional theory calculations. By comparing the dissociation energies of the hydrates that have different coordination numbers, it was concluded that U4+ ion has 9 water molecules in the first coordination sphere. Np4+ ion has 8 or 9 water molecules coordinated in the first hydration sphere. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：68 / 71

页数：4

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