<br/><br/>Understanding the bonding in actinide compounds is essential for a broad range of applications from separation in spent nuclear fuel to catalysis. Actinide complexes generally have high multireference character, with numerous excited states and possible spin multiplicities, with many states that can be very close in energy to the ground state. Relativistic effects are significant and need to be accounted for using <i>ab initio</i> calculations. In addition, a spin-orbit approach relevant to actinide diatomics is crucial for accurate bond dissociation energy predictions. In this work, a number of multireference methodologies have been utilized to calculate ground and excited state properties of LrF and LrO. The potential energy curves for the ground, and excited states of the first dissociation channels of Lr + F and Lr + O were investigated, and the bond lengths, excited states, and spectroscopic constants were determined, with considerations of an expanded valence space as well as basis set choice. Spin-orbit corrections were determined via the Breit-Pauli Hamiltonian. A number of density functionals were also considered.

Multireference calculations on the ground and excited states and dissociation energies of LrF and LrO

ACS Spring 2022

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