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What is Ligand Field Multiplet Parameters DFT about?

This document describes a new method for calculating ligand field multiplet parameters for transition metal L-edge spectra using density functional theory. The method involves projecting DFT eigenstates and eigenvalues onto a 3d orbital basis to obtain ligand field splittings and orbital-dependent scaling factors for Coulomb integrals. The method is applied to transition metal monoxides and phthalocyanine molecules, showing good agreement with experimental L-edge spectra.

Author

misranasrof9

Language

EN