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Accueil > FR > Actualités

Séminaire de Rémi Maurice

par Florent REAL - publié le

« Spin-orbit coupling and physico-chemical properties of molecules and materials »

R. Maurice- Laboratoire SUBATECH, UMR CNRS 6457, IN2P3/EMN Nantes/Université de Nantes, Nantes, France

Relativistic effects are known to influence the physico-chemical properties of molecules and materials. While in systems with relatively “light” atoms these effects can be considered as small perturbations of the non-relativistic Born-Oppenheimer picture, they become much more important in systems containing heavy atoms.
In first-row transition metal complexes, the spin-orbit coupling (SOC) has a weaker influence on the energy levels than the electron-electron interactions and the ligand-field potential. The SOC can thus be considered as a perturbation of the non-relativistic or scalar relativistic Hamiltonian, i.e. the SOC can be safely treated a posteriori. We will show that the zero-field splitting of orbitally non-degenerate ground states with S>1⁄2 can be accurately computed with such two-step approaches, and be effectively described within the spin Hamiltonian formalism.
In molecules containing 6p elements, the SOC leads to more important changes regarding the energy levels than in the previous case. Ideally, for quantitative purposes, one- step approaches in which the electron correlation and SOC are simultaneously treated would be preferred. We will show that two-step approaches can however lead to reasonable results, and thus can be used to interpret the role of SOC on physico-chemical properties such as chemical bonding.