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化学进展 2011, Vol. 23 Issue (7): 1566-1581 前一篇   

所属专题： 计算化学

• 放射化学专辑 •

锕系计算化学进展

王东琪1,2*, Wilfred F. van Gunsteren1   

  1. 1. Laboratory of Physical Chemistry,Swiss Federal Institute of Technology, ETH, CH-8093 Zürich, Switzerland;
    2. 中国科学院高能物理研究所 北京 100049
  • 收稿日期:2011-06-01 修回日期:2011-06-01 出版日期:2011-07-24 发布日期:2012-03-15
  • 通讯作者: e-mail:wangd@igc.phys.chem.ethz.ch;dwang@ihep.ac.cn E-mail:wangd@igc.phys.chem.ethz.ch;dwang@ihep.ac.cn
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Recent Advances in Computational Actinide Chemistry

Dongqi Wang1,2, Wilfred F. van Gunsteren1   

  1. 1. Laboratory of Physical Chemistry,Swiss Federal Institute of Technology, ETH, CH-8093 Zürich, Switzerland;
    2. Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China
  • Received:2011-06-01 Revised:2011-06-01 Online:2011-07-24 Published:2012-03-15

本文简要总结了过去十年中应用量子力学方法研究锕系化学的若干结果。我们将其大致归为几何与电子结构和化学反应两类。对于前者,简要总结了锕系元素化合物中的An—O键和金属—金属键;而后者则涉及水合反应和配体交换反应,歧化反应,氧化反应,铀酰离子的还原,氢胺化反应以及铀的叠氮化合物的光解反应等。

关键词： 锕系元素, 计算化学, 密度泛函理论, 从头计算方法

We briefly reviewed the recent advances in computational actinide chemistry during the past ten years. They cover two issues: the geometrical and electronic structures, and reactions. The former addresses the An—O and M—An (M is another metal atom including An) bonds in the actinide molecular systems, and the latter the hydration and ligand exchange, the disproportionation, the oxidation, the reduction of uranyl, hydroamination, and the photolysis of uranium azide.

Contents
1 Introduction
2 Treatment of relativistic effects
3 Computational Models
3.1 Density functional theory
3.2 Wavefunction based ab initio methods
4 Applications in actinide chemistry
4.1 The role of 5f orbitals
4.2 Geometry and electronic structure
4.3 Reactions
5 Conclusion and outlook
6 Acknowledgement

 

Key words: actinide elements, computational chemistry, density functional theory, ab initio methods
()


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锕系计算化学进展