Relativistic theory of the Jahn-Teller effect: p-orbitals in tetrahedral and trigonal systems.

@article{Domcke2016RelativisticTO,
  title={Relativistic theory of the Jahn-Teller effect: p-orbitals in tetrahedral and trigonal systems.},
  author={Wolfgang Domcke and Daniel Opalka and Leonid V. Poluyanov},
  journal={The Journal of chemical physics},
  year={2016},
  volume={144 12},
  pages={124101}
}
A relativistic generalization of Jahn-Teller theory is presented which includes spin-orbit coupling effects beyond low-order Taylor expansions in vibrational coordinates. For the example of a p-electron in tetrahedral and trigonal environments, the matrix elements of the Breit-Pauli spin-orbit-coupling operator are expressed in terms of the matrix elements… CONTINUE READING