authors 
Neto, ANC; Moura, RT 
nationality 
International 
journal 
CHEMICAL PHYSICS LETTERS 
author keywords 
Overlap integrals; Excitation energies; DFT; Energy transfer; JuddOfelt parameters; Lanthanides 
keywords 
ORDER REGULAR APPROXIMATION; CRYSTALFIELD PARAMETERS; CHEMICALBOND; INTENSITY PARAMETERS; SPECTROSCOPIC PROPERTIES; 4F4F TRANSITIONS; COVALENCY; MODEL; LUMINESCENCE; COMPLEXES 
abstract 
In this work, DFTbased calculations of overlap integrals (rho) and excitations energies (Delta epsilon) associated with the diatomiclike pairs Ln(3+)Ligand and LnLn' 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 (ligandtoLn and LnLn). 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 lanthanidebased compounds. 
publisher 
ELSEVIER 
issn 
00092614 
isbn 
18734448 
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
