Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2? (X=F, Cl, OH) and AnF6 (An=U, Np, Pu)
✍ Scribed by Schreckenbach, Georg; Hay, P. Jeffrey; Martin, Richard L.
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 318 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
The subject of this article, the application of density functional
Ž
. theory DFT to molecular systems containing actinide elements, is discussed in two parts. In the first part, a survey is given of DFT applications on actinidecontaining molecules. Various methodological developments are reviewed, Ž . including, among others, new relativistic effective core potentials ECP , and newly developed stable relativistic DFT methods. Actual DFT calculations of actinide molecular systems are discussed, covering the time from about 1991 to the present. In the second part, two different DFT-based relativistic methods are applied to some actinide molecules. These are ECPs and the quasirelativistic Ž .