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.
keywords
ORDER REGULAR APPROXIMATION; CRYSTAL-FIELD PARAMETERS; CHEMICAL-BOND; INTENSITY PARAMETERS; SPECTROSCOPIC PROPERTIES; 4F-4F TRANSITIONS; COVALENCY; MODEL; LUMINESCENCE; COMPLEXES
subject category
Chemistry; Physics
authors
Neto, ANC; Moura, RT
our authors
Albano Neto Carneiro Neto
Junior Researcheracknowledgements
The authors are grateful for the financial support from the Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq), the Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior (CAPES). This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 & UIDP/50011/2020, financed by national funds through the Portuguese Foundation for Science and Technology/MCTES and when appropriate co-financed by FEDER under the PT2020 Partnership Agreement. ANCN thanks SusPhotoSolutions project, CENTRO-01-0145-FEDER-000005, Portugal for his grant. The authors are also grateful to Prof. Ricardo Longo and Prof. Oscar Malta for valuable discussions. RTMJr is grateful to Pietra (newborn daughter) and Michelle (wife) for personal support and motivation. ANCN also thanks personal support to his wife and son (Flavia and Miguel).