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)

January 7, 1999

Journal Article

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)

Abstract

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 actinidecontaining molecules. Various methodological developments are reviewed, 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.

Revised: January 23, 2012 | Published: January 7, 1999

Citation

Schreckenbach H., J. Hay, and R.L. Martin. 1999. 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). Journal of Computational Chemistry 20, no. 1:70-90.