Excited states of polonium(IV): electron correlation and spin-orbit coupling in the Po free ion and in the bare and solvated [PoCl] and [PoCl] complexes.

Polonium (Po, = 84) is a main-block element with poorly known physico-chemical properties. Not much information has been firmly acquired since its discovery by Marie and Pierre Curie in 1898, especially regarding its speciation in aqueous solution and spectroscopy. In this work, we revisit the absorption properties of two complexes, [PoCl] and [PoCl], using quantum mechanical calculations.

Geometries, interaction energies and bonding in [Po(HO)] and [PoCl] complexes.

Polonium ( = 84) is one of the rarest elements on Earth. More than a century after its discovery, its chemistry remains poorly known and even basic questions have not yet been satisfactorily addressed. In this work, we perform a systematic study of the geometries, interactions energies and bonding in basic polonium(IV) species, namely the hydrated [Po(HO)] and chlorinated [PoCl] complexes by means of gas-phase electronic structure calculations.