Quadratic Spin-Orbit Mechanism of the Electronic g-Tensor.

ABSTRACT: Understanding how the electronic g-tensor is linked to the electronic structure is desirable for the correct interpretation of electron paramagnetic resonance spectra. For heavy-element compounds with large spin-orbit (SO) effects, this is still not completely clear. We report our investigation of quadratic SO contributions to the g-shift in heavy transition metal complexes. We implemented third-order perturbation theory in order to analyze the contributions arising from frontier molecular spin orbitals (MSOs). We show that the dominant quadratic SO term─spin-Zeeman (SO²/SZ)─generally makes a negative contribution to the g-shift, irrespective of the particular electronic configuration or molecular symmetry. We further analyze how the SO²/SZ contribution adds to or sub

SUBMITTER: Pikulova P 

PROVIDER: S-EPMC10061661 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature