Polonium is one of the rarest and most toxic elements found in nature. Despite being discovered in 1898, it is still scarcely studied due to its dangerous properties. As far as one can understand, conducting experiments is not the safest way to shed light on it- even at trace concentrations, its most widely available isotope is lethal by ingestion or inhalation. Thus, knowledge of polonium chemistry is pretty narrow. The goal of this study is to predict the theoretical chemical behavior of polonium in solution without performing any experimental work, thus saving the experimenter’s health, lab equipment, and money. This is achieved by doing theoretical chemical calculations using methods of quantum mechanics.
By using these, we investigate the behavior of polonium with two different ligands- water and chlorine ions, since the first type of complexes should be common in nature [1] and the second one has been experimentally reported [2]. Here we present our preliminary results regarding geometry, energies, and bond properties of the complexes calculated in the gas phase. This data is a base for further analysis of polonium chemistry in the solvent. [1] R. Ayala et al., J. Phys. Chem. B., 112 (2008): 5416-5422. [2] A. Stoïanov et al., Inorg. Chem., 58 (2019): 7036-7043.