Computational Studies in Actinide Chemistry

Baerends, E.J. [Promotor]Visscher, L. [Copromotor

QM/MM study of aqueous solvation of the uranyl fluoride [UO2F42-] complex

The aqueous solvation of the uranylfluoride complex [U

The importance of spin-orbit coupling and electron correlation in the rationalization of the ground state of the CUO molecule

The importance of electron correlation and spin-orbit coupling in the rationalization of the ground state of the CUO molecule is discussed. It was observed that SOC gave a consistent energy splitting of the triplet state contribution that does not depend much on the method used to compute a splitting. It was found that at SFDC-HF level of theory, the two states

A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)(4)](2-) complex ion

We report a QM augmented QM/MM study on the coordination of the tetrahydroxouranylate ion in aqueous solution. QM/MM geometry optimizations followed by full QM single-point calculations on the optimized structures show that a hexa-coordinated structure is more stable than the hepta-coordinated structure by 43 kJ/mol. Charge transfer of the tetrahydroxouranylate to the solvating water molecules is relatively modest, and can be modeled by including a solvation layer consisting of 12 explicit water molecules. © 2006 Wiley Periodicals, Inc

The chemical bond between Au(I) and the noble gases. Comparative study of NgAuF and NgAu(+) (Ng = Ar, Kr, Xe) by density functional and coupled cluster methods

The nature of the chemical bond between gold and the noble gases in the simplest prototype of Au(I) complexes (NgAuF and NgA