Abstract
Extensive ab initio calculations have been carried out to study the structure and bonding of hydrated UO 2CO 3 complexes using state-of-the-art techniques. The structures of aqueous UO 2CO 3 and its hydrated complexes have been further studied by considering the solvent as a polarizable continuum dielectric. The calculations have been carried out using polarization continuum, self-consistent isodensity polarizable continuum model, and conductor like screen models. The calculated uranyl frequencies of the hydrated UO 2CO 3 have been compared with the available vibrational frequencies and the nature of water binding has been analyzed using energy decomposition techniques.
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