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Updated: May 12, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Improvement of electronic structure calculations for the interpretation of the emission spectrum for NdIII complexes
Yolimar Gil1, María José Maldonado1, Ricardo Costa de Santana2
1Facultad de Ciencias Químicas y Farmacéuticas, Universidad de Chile, Olivos 1007, 8380544 Santiago, Chile. pfuentealbacastro@ciq.uchile.cl.
Abstract:
A protocol to correct ab initio calculated luminescence spectra of NdIII complexes is proposed. The emission spectrum of [NdIII(bipy)(tta)3] was measured to calibrate the optimal correction for the Racah parameters on top of a CASSCF calculation to attain the best energetic placement of the 4F3/2 → 4I13/2-9/2 emission lines. As interelectronic repulsion is the most important source of error in this calculation, this straightforward correction results in an accurate placement of transitions, allowing the assignment of a complex spectral shape in terms of its underlying transitions. Finally, the correction derived for [NdIII(bipy)(tta)3] was directly applied to a different NdIII complex, demonstrating the broad use of this approach.
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