Ab initio calculation of energy levels of trivalent lanthanide ions

• Published in: Physical chemistry chemical physics : PCCP Vol. 20; no. 21; pp. 14564 - 14577
• Main Authors: Freidzon, Alexandra Ya, Kurbatov, Ilia A., Vovna, Vitaliy I.
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 2018
• Subjects: Accuracy; Aluminum; Cerium; Emission spectra; Empirical analysis; Energy gap; Energy levels; Field theory; Group theory; Ligands; Parameterization; Perturbation theory; Yttrium; Yttrium-aluminum garnet

The energy levels of Ln 3+ ions are known to be only slightly dependent on the ion environment. This allows one to predict the spectra of f–f transitions in Ln 3+ complexes using group theory and simple semiempirical models: Russell–Saunders scheme for spin–orbit coupling, ligand-field theory for th...