Overlap integrals and excitation energies calculations in trivalent lanthanides 4f orbitals in pairs Ln-L (L = Ln, N, O, F, P, S, Cl, Se, Br, and I)
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DOI: 10.1016/j.cplett.2020.137884
Abstract: Abstract In this work, DFT-based calculations of overlap integrals (ρ) and excitations energies (Δe) associated with the diatomic-like pairs Ln3+-Ligand and Ln-Ln’ are presented. The ρ and Δe quantities are useful for the calculations of… read more here.
Keywords: overlap integrals; trivalent lanthanides; energies calculations; integrals excitation ... See more keywords