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A Glimpse into the Ligand Field Theory from Density Functional Perspective
(Univ. Nova de LisboaCOST Action CM1305, 2017)
Electronic structure of transition metal complexes are commonly rationalized within the Ligand Field Theory (LFT). In LFT the Hamiltonian is parameterized in terms of one-electron (LF) parameters and two-electron repulsion ...
The role of DFT in characterization of coordination compounds: opportunities and challenges
(Viena, Austria : Institute of Applied Synthetic Chemistry, TU WienChemIT e.U., 2023)
In the last two decades, considerable theoretical efforts have been made to develop suitable methods for predicting and rationalizing the complicated electronic structure of TM compounds. However, the matter remains open ...