Year: 2025
Author: Michael Dolg
Communications in Computational Chemistry, Vol. 7 (2025), Iss. 2 : pp. 161–170
Abstract
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.
Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicc.2025.99.01
Communications in Computational Chemistry, Vol. 7 (2025), Iss. 2 : pp. 161–170
Published online: 2025-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 10
Keywords: bonding covalency actinides lanthanides.