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Updated: Apr 30, 2026

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

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Published on: July 19, 2024

The angular overlap model extended for two-open-shell f and d electrons.

Harry Ramanantoanina¹, Werner Urland, Fanica Cimpoesu

¹Department of Chemistry of the University of Fribourg, Chemin du Musée 9, 1700 Fribourg, Switzerland. claude.daul@unifr.ch.

Physical Chemistry Chemical Physics : PCCP

|May 14, 2014

Summary

This summary is machine-generated.

The Angular Overlap Model (AOM) is applied to understand lanthanide compounds for luminescent materials. This non-empirical method uses computational tools to determine electronic structures for phosphors, aiding in ligand field theory applications.

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Area of Science:

Materials Science
Computational Chemistry
Solid-State Physics

Background:

Lanthanide compounds are crucial for luminescent materials, with their function relying on f-d transitions.
Understanding the electronic structure of both ground (4fⁿ) and excited (4fⁿ⁻¹5d¹) lanthanide configurations is essential.

Purpose of the Study:

To evaluate the applicability of the Angular Overlap Model (AOM) for lanthanide compounds.
To provide a transparent, chemically intuitive, and non-empirical approach to lanthanide electronic structure determination.

Main Methods:

Utilizing modern computational tools to extract AOM parameters.
Employing an effective Hamiltonian adjusted from ligand field theory.
Focusing on the chemical bonding concept within the AOM framework.

Main Results:

Demonstrated the utility of AOM for analyzing lanthanide electronic structures.
Successfully extracted AOM parameters using computational methods.
Provided a non-empirical approach for understanding the ligand field of 4f and 5d open shells.

Conclusions:

The AOM offers a valuable, computationally accessible method for studying lanthanide compounds in phosphors.
This model enhances the understanding of lanthanide behavior in materials with varying site symmetries.
The approach bridges theoretical determination with chemical intuition for complex electronic structures.