Yu-Chen Zhang

Spin Purity and Spin Mixing in Lanthanide-Cyclooctatetraene Complexes: SO-MCQDPT2 and Axial-Field Analysis.

Despite strong relativistic effects in organolanthanide systems, the origin and extent of spin-state mixing within the resulting electronic manifolds remain not fully resolved. In this article, we present a systematic analysis of Ln(COT) (Ln = Ce, Pr, Nd; COT = cyclooctatetraene) by mapping second-order spin-orbit mult...