Ramanantoanina, Harry Daul, Claude 2017-08-01 The ligand field density functional theory (LFDFT) algorithm is extended to treat the electronic structure and properties of systems with three-open-shell electron configurations, exemplified in this work by the calculation of the core and semi-core 1s, 2s, and 3s one-electron excitations in compounds containing transition metal ions. The work presents a model to non-empirically resolve the multiplet energy levels arising from the three-open-shell systems of non-equivalent ns, 3d, and 4p electrons and to calculate the oscillator strengths corresponding to the electric-dipole 3dm → ns13dm4p1 transitions, with n = 1, 2, 3 and m = 0, 1, 2, …, 10 involved in the s electron excitation process. Using the concept of ligand field, the Slater-Condon integrals, the spin-orbit coupling constants, and the parameters of the ligand field potential are determined from density functional theory (DFT). Therefore, a theoretical procedure using LFDFT is established illustrating the spectroscopic details at the atomic scale that can be valuable in the analysis and characterization of the electronic spectra obtained from X-ray absorption fine structure or electron energy loss spectroscopies. application/pdf https://folia.unifr.ch/global/documents/306143 https://folia.unifr.ch/documents/306143/files/dau_efs.pdf eng info:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-017-3413-x info:eu-repo/semantics/openAccess License undefined Journal of Molecular Modeling. - 2017, vol. 23, no. 8, p. 243 info:eu-repo/classification/udc/54 Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations http://purl.org/coar/resource_type/c_6501