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)

• Published in: Journal of computational chemistry Vol. 20; no. 1; pp. 70 - 90
• Main Authors: Schreckenbach, Georg, Hay, P. Jeffrey, Martin, Richard L.
• Format: Journal Article
• Language: English
• Published: New York John Wiley & Sons, Inc 15.01.1999
• Subjects: actinide compounds; density functional theory; effective core potentials; relativity; uranyl complexes

The subject of this article, the application of density functional 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 actinide‐containing molecules. Various methodological developments are reviewed, i...