ESR g-tensor (Zeeman interaction)

The Zeeman interaction between the (effective) electronic spin of a paramagnetic molecule and an external magnetic field is parametrized by the molecular g-tensor that appears in the effective spin Hamiltonian, which is commonly used for the interpretation of electron spin resonance (ESR) experiments, also called electron paramagnetic resonance (EPR) experiments.

The g-tensor can be calculated in ADF with the key ESR.

• first order property, thus easy to calculate
• spin-orbit coupling should be included
• collinear approximation
• code is parallelized

The g-tensor can also be calculated with the separate EPR/NMR module, which also can calculate contributions from the spin-other-orbit term to the g-tensor. However, this EPR/NMR module is in other aspects more limited than the ESR key in ADF.

Links

ADF User Documentation: ESR g-tensor (key ESR), EPR/NMR module, spin-other-orbit term
ADF-GUI: spectroscopic properties
Examples: ESR
References: ESR g-tensor
Related: ESR A-tensor, nuclear quadrupole interaction (ESR Q-tensor)