Spin-orbit coupling

Spin-orbit coupling results from the interaction of the electron magnetic moments with the magnetic field generated by their own orbital motion. The computation is more involved than for scalar relativistic or non-relativistic calculations because spin-orbit coupling does not have the ordinary molecular symmetry. Instead, it is invariant under the molecular point double group, which affects both spin and spatial coordinates. One of its effects is to split energies of the molecule that would otherwise be identical in energy. This interaction is responsible for many of the details of spectroscopic properties.

Spin-orbit coupling can be included in ADF with the subkey SPINORBIT of the key RELATIVISTIC. See also the ADF-GUI user documentation for: Model Hamiltonians.

• ADF uses double group symmetry and provides symmetry labels
• spin-orbit coupling is part of the ZORA Hamiltonian
• spin-orbit coupling can be included for most spectroscopic properties
• all electron relativistic basis sets for all elements

Links

ADF User Documentation: relativistic effects, Schönflies symbols
ADF-GUI: model Hamiltonians, Tutorial: spin-orbit coupling
Examples: relativistic effects
References: ZORA
Related: ZORA, symmetry