Calculate EPR/ESR spectra with relativistic DFT

Electron Paramagnetic Resonance (EPR), or Electron Spin Resonance (ESR), spectroscopy probes the structure of paramagnetic compounds. See the ADF documentation for more details. Spin-orbit coupling is essential for EPR/ESR parameters of heavy-element compounds.

Benefits and available EPR/ESR properties in ADF

  • Relativistic effects (ZORA) can be included with explicit spin-orbit coupling
  • All electron basis sets for all elements, with correct behavior at nucleus (Slaters)
  • A-tensor: nucleus-electron hyperfine interaction
  • g-tensor: the g-factor deviates from ge through spin-orbit coupling effects
  • Electric field gradients (EFG) – Q-tensor: nuclear electric quadrupole interaction (ENDOR spectroscopy)
  • D-tensor: zero-field splitting (ZFS) of electronic states with S≥1 (spin-orbit coupling part only)
  • A-tensor and g-tensor for periodic systems with BAND