Electronic fine structure calculation of [Gd(DOTA)(H2O)]– using LF-DFT: The zero field splitting

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.