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Published in 2020 at "Chemical Physics Letters"
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…
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Keywords:
overlap integrals;
trivalent lanthanides;
energies calculations;
integrals excitation ... See more keywords