Relativistic Methods for Calculating Electron Paramagnetic Resonance (EPR) Parameters

Hélène Bolvin (1) , Jochen Autschbach

1 SEM - Systèmes étendus et magnétisme (LCPQ)

Basic concepts for calculating electronic paramagnetic resonance are discussed, with a focus on methods that are suitable for molecules containing heavy ele- ments. Inclusion of relativistic effects is essential in such calculations. Selected examples are presented to illustrate practical applications of these theoretical methods.

Mots clés: Electron paramagnetism; Electron paramagnetic resonance; Spin Hamiltonian; Spin–orbit coupling; Hyperfine coupling; Electron g-factor; Zeeman interaction; Electron spin; Nuclear spin; Finite nucleus effects

Domaines: Chimie théorique et/ou physique

Hélène Bolvin, Jochen Autschbach. Relativistic Methods for Calculating Electron Paramagnetic Resonance (EPR) Parameters. Springer. Handbook of Relativistic Quantum Chemistry, Springer Berlin Heidelberg, pp.1-39, 2015, ⟨10.1007/978-3-642-41611-8_12-1⟩. ⟨hal-02483183⟩