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).

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