Better understanding of binding selectivity of the heavy elements is crucial to design selective separation agents. Theoretical predictions from obtained data ranging from the structural, thermochemical, and orbital population analysis are used to understand the behavior of the lanthanide- and actinide-containing systems.  Various current computational methodologies including ab initio and DFT are utilized to study the dependence of properties of interest (including thermochemical and structural characteristics). Other effects, such as relativistic considerations including scalar relativity and spin-orbit coupling, high electronic correlation, and core correlation, will be presented to evaluate the dependence of the predicted selectivity on the method of choice.<br/>

Utilizing computational protocols for binding selectivity of lanthanide and actinide compounds

256th National Meeting (2018)

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