Modeling Electron Paramagnetic Resonance (EPR) with ADF

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

Available EPR/ESR properties in ADF

• A-tensor: nucleus-electron hyperfine interaction
• g-tensor: the g-factor deviates from g_e through spin-orbit coupling effects
• 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)

Benefits

• mostly first order properties: easy to calculate
• Code is parallelized
• Relativistic effects (ZORA) can be included with explicit spin-orbit coupling
• All electron basis sets for all elements, with correct behavior at nucleus (Slaters)

Recent research highlight EPR with ADF:

Insight in Dinuclear Metalloradical bond with relativistic DFT Key concepts: spin-orbit coupling EPR, TDDFT, bonding analysis E. F. van der Eide, P. Yang, E. D. Walter, T. Liu, and R. M. Bullock, Dinuclear Metalloradicals Featuring Unsupported Metal-Metal Bonds Angew. Chem. Int. Ed. 51, 8361-8364 (2012)

Links

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