Interplay between Spinmerism and Spin-Orbit Coupling for a d2 Metal Ion in an Open-Shell Ligand Field.

Recent theoretical studies have shown that placing a spin-crossover ion in a field of radical ligands can induce local superpositions of spin states (see Ref. [1,2]). The stability of this phenomenon, termed spinmerism, is called into question when spin-orbit coupling is included. Thus, we investigate the competition between spinmerism and spin-orbit coupling in a d2 metal ion with two radical ligands. Our results show that competition between spinmerism and spin-orbit coupling can induce distinct states which may potentially open new avenues for quantum technologies.