NMR spin-spin couplings

Nuclear Spin-spin Coupling Constants (NSSCCs) are usually observed in NMR (Nuclear Magnetic Resonance) spectroscopy and give rise to the splitting of the signals of the NMR spectrum in multipletss. They contain a wealth of information about the geometric and electronic structure of the compound being investigated.

NSSCCs can be calculated in ADF with a separate CPL module.

• Relativistic effects (ZORA and spin-orbit coupling) can be included
• Code is parallelized
• All electron basis sets for all elements

Links

ADF User Documentation: NMR spin-spin couplings
ADF-GUI: spectroscopic properties
Example: NMR spin-spin couplings
References: NMR spin-spin couplings
Related: NMR chemical shift, nuclear quadrupolar interaction (EFG)