Abstract
Application of Density Functional Theory to
Actinide Molecules
Density functional theory (DFT) has been used for the
theoretical study of compounds containing the
early actinide atoms U, Np, and Pu. Relativistic
effects are included by means of relativistic effective
core potentials, using the quasi-relativistic (Pauli)
method or the zeroth order regular approximation
(ZORA) for relativistic effects. A wide varity of
properties have been calculated. They include
structures, vibrational frequencies and intensities,
energetics, and NMR shieldings and chemical shifts.
Systems studied include actinyl water complexes
[AnO2(H2O)5]+q
(An = U, Np, Pu; q = 1, 2), actinyl
crown ether inclusion complexes [AnO2(18-crown-6)]+q,
UF6 and UF6 derivatives UF6-nLn
(L = Cl, OCH3).
Back to Georg's Publications
Back to Georg's Home Page