LUMPAC: Lanthanide Luminescence Software Package

LUMPAC carries out a complete theoretical study of luminescence of lanthanide containing systems, such as lanthanide-based luminescent hybrid materials, and can also be applied to functional materials and bio-sciences.

Module #1

·Optimizes the geometries of lanthanide containing systems such as complexes, solids, MOFs, for any of the fifteen lanthanide trications, from La(III) to Lu(III), with either ​RM1 or the ​Sparkle Model, within ​MOPAC.

Module #2

·Obtains singlet and triplet excited state energies for the lanthanide containing systems, from INDO/S-CIS ​ORCA calculations.

Module #3

  From the experimental emission spectrum, calculate:

       Judd-Ofelt intensity parameters;

       Radiative and nonradiative emission rates;

       Quantum efficiency.

  From theoretical photophysics calculations, obtains:

       Judd-Ofelt intensity parameters;

       Energy transfer and back transfer rates;

       Distance from the donor to the acceptor centers of the energy transfer process;

       Radiative and nonradiative emission rates;

       Quantum efficiency;

       Overall quantum yield.

Module #4

File conversion module – converts files of various formats to one another, such as form a MOPAC output file it generates a ORCA input file for INDO/S-CIS calculations, etc.

Jablonksi Diagrams

From LUMPAC outputs, and your favorite drawing software, you will be able to create Jablonski diagrams such as the one below: