Commun. Comput. Chem., 7 (2025), pp. 161-170.
Published online: 2025-06
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A simple model based on the two-electron two-orbital textbook problem is presented and used to analyze pairwise interatomic interactions in metal-ligand bonding. In particular the two types of covalency discussed during the last decade for actinide-ligand interactions, overlap/interaction driven and energy-near-degeneracy driven covalency, as well as their influence on the bond strengths and interatomic charge build-up are discussed. The hydration complexes ${\rm M}({\rm H}_2{\rm O})^{4+}_n$ of selected tetravalent lanthanide and actinide ions are used to probe the performance of the model for an analysis of calculations as well as for predictions.
}, issn = {2617-8575}, doi = {https://doi.org/10.4208/cicc.2025.99.01}, url = {http://global-sci.org/intro/article_detail/cicc/24186.html} }A simple model based on the two-electron two-orbital textbook problem is presented and used to analyze pairwise interatomic interactions in metal-ligand bonding. In particular the two types of covalency discussed during the last decade for actinide-ligand interactions, overlap/interaction driven and energy-near-degeneracy driven covalency, as well as their influence on the bond strengths and interatomic charge build-up are discussed. The hydration complexes ${\rm M}({\rm H}_2{\rm O})^{4+}_n$ of selected tetravalent lanthanide and actinide ions are used to probe the performance of the model for an analysis of calculations as well as for predictions.