Structural and electronic properties of La(3+) immersed in bulk water have been assessed by means of density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations. Correct structural properties, i.e., La(III)-water distances and La(III) coordination number, can be obtained within the framework of Car-Parrinello simulations providing that both the La pseudopotential ...

A new algorithm for evaluating the atomic size is suggested by entailing the atomic spectroscopic data-the wave number. The basic tenet of the present method is (i) to convert a multi-electron atom system to a hydrogenic atom to invoke the Bohr model for the mechanism of electron transition, and (ii) to use the experimental atomic spectroscopic data of multi electron systems to determine the at...

The determination of metal complex species in aqueous solutions by using chromatographic techniques is potentially affected or even impossible due to species decomposition during the separation. An often used technique for slower exchanging metal ions is ion exchange chromatography (IC), which is used for the separation and quantification of 1-1-complexes of trivalent metal ions. The test set c...

Herein, we present two geometrical models based on an effective point-charge approach to provide a full description of the lowest sublevels in lanthanoid single ion magnets (SIMs). The first one, named as the Radial Effective Charge (REC) model, evaluates the crystal field effect of spherical ligands, e.g. F(-), Cl(-) or Br(-), by placing the effective charge along the Ln-ligand axes. In this c...