Electron paramagnetic resonance tensors

C. Benzi, M. Cossi and V. Barone, Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals, J. Chem. Phys. 123 (2005) 194909. 

Schreckenbach, G., Ziegler, T., 1997b, Calculation of the g-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory , J. Phys. Chem. A, 101, 3388. 

Electron paramagnetic resonance (EPR) Quadrupole tensor, nuclear Zeeman splitting, g values, coupling constants, relaxation times Usually for odd electron metal sites probes ground-state wave function at high resolution... 

Electron paramagnetic resonance (EPR) spectroscopy is a powerful method for investigating interrelations between electronic and structural features of systems with unpaired electrons, such as radicals, coordination compounds and paramagnetic sites in solids [107-109]. Along with the hyperfine coupling constants, the electronic g matrix (often called g tensor ) is the fundamental quantity furnished by EPR spectroscopy. Nevertheless, it was only in the past few years that g tensors attracted significant attention of the research community that deals with high-level quantum chemical calculations [86,110-113]. 

Budil DE, Earle KA, Freed JH (1993) Full determination of the rotational diffusion tensor by electron-paramagnetic resonance at 250 GHz. J Phys Chem 97 1294—1303... 

The orbital shielding tensor cr, Ae electronic paramagnetic resonance g tensor, and the hyperfine coupling tensor A have been introduced previously. 

Schreckenbach G, Ziegler T (1997) Calculation of the G-tensor of electron paramagnetic resonance spectroscopy using gauge-including atomic orbitals and density functional theory. J Phys Chem A 101 3388-3399... 

Brownridge S et al (2003) Efficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin-orbit method. J Chem Phys 118 9552-9562... 

---