Session: Physical Chemistry Poster:

Lanthanides compounds have been used in many applications, from nuclear waste filtering to cancer detection. For such applications, thermochemical and spectroscopic properties are of great importance. For most heavy element species, there is a complex manifold of excited states that must be described (and interpreted) correctly, which is often quite challenging. For examples, LuF has been studied in the past both experimentally and theoretically, however, for the dissociation energy and spectroscopic constants, there are significant discrepancies when theory and experiment are compared. More specifically, even in terms of whether the first few electronic excited states are (or are not) singlets. To describe LuF, in this study, multireference calculations were done to predict the first 132 states of LuF. A range of methods, basis sets, and electron correlation spaces have been utilized to predict the dissociation energy of LuF. The role of the ligand orbitals in stabilizing the potential energy surface as well as the key role of the subvalence electron in predicting the dissociation energy and spectroscopic constants are considered.

Nuno Almeida

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