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Progress in Chemistry 2011, Vol. 23 Issue (7): 1566-1581 Previous Articles   

Special Issue: 计算化学

• Article •

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: Revised: Online: Published:
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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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