In the current study we demonstrated that nine quantum chemical methods could equally well be used alternatively to the computationally costly CCSD(T) method in the calculation of binding energies for eight- and nine-coordinated water complexes of lanthanoid cations with the def-TZVP basis.
The combination of the (5s5p4d)/[4s4p3d] + 2s1p1d basis set for lanthanoids and the cc-pvdz basis set for non-lanthanoids can be suggested as optimal for further studies of lanthanoid cation complexation as it is a good compromise between cost and accuracy.
entitled 'Comparison of Some DFT, MP2 and CCSD(T) Methods for Computational Studies of Lanthanoid Cation Complexation' (PDF and xyz coordinates for all calculated species) is available at www.ut.ee/cc/lantha/
A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compounds.
Research has also been focused on lanthanoids complexes and their applications in distinct devices such as chemical sensors, diagnostic systems, luminescent materials, and liquid crystals.
The synergistic solvent extraction of representative trivalent lanthanoid metals (La, Nd, Eu, Ho, and Lu) with binary mixtures HTTA-PAR and HP-PAR was investigated.
Dehydration from tris[[beta]-diketonato]lanthanoids(III) on the 1,10-phenanthroline adduct formation across lanthanoid series.
The synergistic extraction of trivalent actinoids and lanthanoids is of great interest because of the high extraction efficiency of these metal ions in the presence of a chelating agent and a neutral donor [1-7].
The distribution coefficients of the lanthanoids were determined in three series of experiments: