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)
authors Neto, ANC; Moura, RT
nationality International
journal CHEMICAL PHYSICS LETTERS
author keywords Overlap integrals; Excitation energies; DFT; Energy transfer; Judd-Ofelt parameters; Lanthanides
keywords ORDER REGULAR APPROXIMATION; CRYSTAL-FIELD PARAMETERS; CHEMICAL-BOND; INTENSITY PARAMETERS; SPECTROSCOPIC PROPERTIES; 4F-4F TRANSITIONS; COVALENCY; MODEL; LUMINESCENCE; COMPLEXES
abstract In this work, DFT-based calculations of overlap integrals (rho) and excitations energies (Delta epsilon) associated with the diatomic-like pairs Ln(3+)-Ligand and Ln-Ln' are presented. The rho and Delta epsilon quantities are useful for the calculations of overlap polarizability, charge factors, intensity parameters (using the Simple Overlap and Bond Overlap models), 4f shielding factors, and energy transfer process (ligand-to-Ln and Ln-Ln). A comprehensive set of parametric curves of the type exp(a + bR + cR(2)) are presented to easily determine these properties at a given distance R. Some literature is presented to indicate the importance of rho and Delta epsilon quantities in photophysical properties of lanthanide-based compounds.
publisher ELSEVIER
issn 0009-2614
isbn 1873-4448
year published 2020
volume 757
digital object identifier (doi) 10.1016/j.cplett.2020.137884
web of science category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
subject category Chemistry; Physics
unique article identifier WOS:000571892900003
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