Computational modeling of lanthanide- and actinide-containing compounds has greatly advanced in recent years; however, deciding on methods and levels of theory of choice for these systems is often challenging as various constraints are encountered with computational cost and software limitations. Additional challenges arise from large variations in predicted properties utilizing currently available methods which can make comparisons across studies uncertain. Furthermore, experimental results which could enhance the development of computational protocols encounter constraints due to radioactivity and the need for specialized facilities.<br/>A systematic analysis of differences observed in the prediction of structural characteristics, electron withdrawing effects, and binding energies of various actinide complexes will be presented (including nitrates, carboxylic acids, and beta-diketones). Findings discussed correspond to results obtained with density functional theory (DFT), coupled cluster with perturbative doubles and triples [CCSD(T)], complete active space second-order perturbation theory (CASPT2), and Dirac-Hartree-Fock.

Computational study of binding preferences across the actinide series

2019 Spring National Meeting

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