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 spectroscopy.

Features for calculating EFG with ADF (Keyword: QTENS):

• available for closed shell as well as for open shell molecules
• Relativistic effects (ZORA and spin-orbit coupling) can be included
• Efficient (first-order property) and parallelized code
• All electron basis sets for all elements

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

Recent research paper calculating EFG in ADF:

Electric field gradients calculated with spin-orbit coupling ZORA-4 in good agreement with full 4-component calculations V. Arcisauskaite, S. Knecht, S. P. A. Sauer, and L. Hemmingsen, Electric field gradients in Hg compounds: Molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods Phys. Chem. Chem. Phys.14, 16070-16079 (2012)

Links

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