Relativistic energy-consistent ab initio pseudopotentials as tools for quantum chemical investigations of actinide systems

被引：58

作者：

Cao, Xiaoyan ^{[1
]}

Dolg, Michael ^{[1
]}

机构：

[1] Univ Cologne, Inst Theoret Chem, D-50939 Cologne, Germany

来源：

COORDINATION CHEMISTRY REVIEWS | 2006年 / 250卷 / 7-8期

关键词：

pseudopotentials; actinides; relativistic effects; electronic structure; calculation;

D O I：

10.1016/j.ccr.2006.01.003

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The method of relativistic energy-consistent ab initio pseudopotentials is briefly reviewed, paying special attention to the parametrization for actinide elements and the optimization of corresponding valence basis sets. Based on atomic frozen-core data it is argued that only a small-core approach is sufficiently accurate. Calibration calculations for atoms and diatomic molecules are briefly described and an overview is given over recent applications of the method to larger actinide systems. Shortcommings of the currently applied approach are discussed and future developments, towards higher accuracy as well as towards a simplified treatment of actinides in quantum chemical calculations, are outlined. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：900 / 910

页数：11

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