ESR A-tensor (hyperfine interaction)

The magnetic hyperfine interaction between the (effective) electronic spin of a paramagnetic molecule and a magnetic nucleus in the molecule is parametrized by the molecular A-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 A-tensor can be calculated in ADF with the key ESR.

• first order property, thus easy to calculate
• Relativistic effects (ZORA and spin-orbit coupling) can be included
• collinear approximation
• Code is parallelized
• All electron basis sets for all elements

Links

ADF User Documentation: ESR
ADF-GUI: spectroscopic properties
Examples: ESR
References: ESR A-tensor
Related: ESR g-tensor, nuclear quadrupole interaction (ESR Q-tensor)