Theoretical Determination of Energy Transfer Processes and Influence of Symmetry in Lanthanide(III) Complexes: Methodological Considerations.

@article{BeltrnLeiva2018TheoreticalDO,
  title={Theoretical Determination of Energy Transfer Processes and Influence of Symmetry in Lanthanide(III) Complexes: Methodological Considerations.},
  author={Mar{\'i}a J Beltr{\'a}n-Leiva and Day{\'a}n P{\'a}ez-Hern{\'a}ndez and Ramiro Arratia-P{\'e}rez},
  journal={Inorganic chemistry},
  year={2018},
  volume={57 9},
  pages={5120-5132}
}
This work presents a theoretical protocol to analyze the symmetry effect on the allowed character of the transitions and to estimate the probability of energy transfer in lanthanide(III) complexes. For this purpose, a complete study was performed based on the multireference CASSCF/PT2 technique along with TDDFT, to build the energy level diagrams and… CONTINUE READING