If a nucleus has an electric quadrupole moment it interacts with the electric field gradient (EFG) at that nucleus. This EFG can be measured using several spectroscopic methods, such as ENDOR (ESR Q-tensor), NMR, nuclear quadrupole resonance (NQR), Mössbauer spectroscopy.
Features for calculating EFG with ADF (Keyword: QTENS):
The nuclear quadrupole coupling constant (NQCC) is calculated if EFG and the nuclear quadrupole moment are known.
|Electric field gradients calculated with spin-orbit coupling ZORA-4 in good agreement with full 4-component calculations|
ADF User Documentation: EFG (QTENS)
ADF-GUI: spectroscopic properties
Examples: EFG [1, 2]
Related: ESR g-tensor and A-tensor, NMR chemical shift and spin-spin coupling, Mössbauer spectroscopy