Role of the Sternheimer effect in the ligand field splitting of nuclear and electronic levels

摘要

We show that the polarization of atomic orbitals in molecules can be adequately taken into account by Sternheimer shieldingndash;antishielding parameters calculated for appropriate sites. Covalent as well as ionic molecules can be treated by this simple approach to obtain agreement between ligand fields responsible for the splitting of electronic energy levels observed by photoelectron spectroscopy and for the experimentally measured nuclear quadrupole coupling constants.