Nuclear Quadrupole Interaction (EFG)

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.

The EFG can be calculated in ADF with the key QTENS.

• available for closed shell as well as for open shell molecules
• first order property, thus easy to calculate
• Relativistic effects (ZORA and spin-orbit coupling) can be included
• Code is parallelized
• All electron basis sets for all elements

The nuclear quadrupole coupling constant (NQCC) is calculated if EFG and the nuclear quadrupole moment are known.

Links

ADF User Documentation: EFG (QTENS)
ADF-GUI: spectroscopic properties
Examples: EFG [1, 2]
References: EFG
Related: ESR g-tensor, ESR A-tensor, NMR chemical shift, NMR spin-spin coupling,