Borel, Alain Helm, Lothar Daul, Claude 2003-12-13 Ligand field effects in lanthanide ions compounds have consequences for optical and magnetic spectroscopy. In the analysis of electron paramagnetic resonance spectra of Gd³⁺ complexes, a major role is played by the zero field splitting (ZFS), which is a high order consequence of the ligand field and the spin–orbit coupling. We present a general parameterized method and a computer program for the study of the excited states of lanthanide complexes. We apply it for the first principles determination of the ZFS of the [Gd(H₂O)₈]³⁺ aqua ion and the corresponding EPR peak-to-peak width in solution. We calculate the influence of the various contributions to the effective Hamiltonian on the splitting of the ground state multiplet. application/pdf https://folia.unifr.ch/global/documents/299667 https://folia.unifr.ch/documents/299667/files/1_daul_hlf.pdf eng info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2003.11.082 info:eu-repo/semantics/openAccess License undefined Chemical Physics Letters. - 2004, vol. 383 (5-6), p. 584-591 info:eu-repo/classification/udc/54 Hybrid ligand-field theory/quantum chemical calculation of the fine structure and ZFS in lanthanide(III) complexes http://purl.org/coar/resource_type/c_6501