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Erschienen in:
2022 | OriginalPaper | Buchkapitel
10. Active Centers of Luminescent Materials
verfasst von : Zoila Barandiarán, Jonas Joos, Luis Seijo
Erschienen in: Luminescent Materials
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Abstract
Quantum chemical calculations uniquely allow to reveal how physically observable properties emerge from underlying intricate electronic structures and interactions dictated by the principles of quantum mechanics. As such, they can be used to check traditional models and concepts of luminescence that were developed based on chemical intuition or reasonable guesses and widely accepted by the community. In this chapter, by revisiting several of these, the potential of multiconfigurational ab initio calculations as tools to establish solid conceptual grounds is illustrated. A few misconceptions are unveiled on lanthanide-ligand bond lengths, distribution of defects in a host, 4\(f^{N-1}\)6\(s\) states, and the excited states of Eu-doped luminescent materials, and the importance of a forgotten interaction like Pauli antisymmetry between active center and host is claimed.