Publication
Zerfo field splitting plays an important role in determining the electron spin relaxation of Gd(III) in solution. We understand the ZFS as an effect depending on the f electron structure and treat it in the framework of ligand field-density functional theory (LF-DFT). We apply this theory to calculate the ZFS of [Gd(DOTA)(H2O)]- from first principles, having an insight concerning the contributions determining the ZFS.
Fabrizio Carbone, Alexey Sapozhnik, Phoebe Marie Tengdin, Giovanni Maria Vanacore, Ivan Madan, Ido Kaminer, Simone Gargiulo, Francesco Barantani, Veronica Leccese
Fabrizio Carbone, Giovanni Maria Vanacore, Ivan Madan, Enrico Pomarico, Gabriele Berruto, Ido Kaminer