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Theoretical Predictions of Hydrolysis and Complex Formation of Element 104 , Rf , in HF and HCl Solutions

The accumulated results on the extraction behaviour of element 104, Rf, from HF and HCl solutions have revealed quite a number of surprises and disagreements between separate measurements (for a review, see ref. [1]). Another open question was that of hydrolysis of Rf, where two types of experiments [2,3] revealed different trends for Zr, Hf and Rf. To clear those points, our theoretical research has been extended to the consideration of the above mentioned processes. Thus, we present here results of the calculations of the electronic structures of various hydrated, hydrolyzed and fluoride/chloride complexes of Zr, Hf, and Rf. On their basis, we predict stability and extraction of these complexes under the experimental conditions. For the calculations, the fully relativistic density-functional (DFT) method [4] was used. For predictions of hydrolysis and complex formation, the model described in ref. [5] was utilized. It allows for predicting free energies of a reaction by calculating changes in the electrostatic, ∆E, and covalent interactions, (overlap population, OP), separately using Mulliken numbers. Results of the calculations of E are shown in Table 1.