Simulating lanthanide and actinide chemistry with accurate computational methodologies is critical to better understand binding selectivity of heavy elements. This is crucial for designing separation agents, nuclear forensics, and understanding spectra. Accurate results from computational protocols need to include effects, such as relativity, spin-orbit coupling, and core correlation. Other effects, such as basis set choice and electrons needed in the correlation space are also needed for accurate representation of lanthanide and actinide compounds. Structural, thermochemical, and orbital population analysis as approaches to better understand the behavior of heavy element systems will be discussed.<br/>

Understanding selectivity of lanthanide and actinide compounds by computational techniques

2019 Spring National Meeting

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