@Article{CiCC-7-161,
author = {Dolg , Michael},
title = {Energy Near-Degeneracy Driven Covalency Analyzed by a Two-Electron Two-Orbital Model},
journal = {Communications in Computational Chemistry},
year = {2025},
volume = {7},
number = {2},
pages = {161--170},
abstract = {<p style="text-align: justify;">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.</p>},
issn = {2617-8575},
doi = {https://doi.org/10.4208/cicc.2025.99.01},
url = {http://global-sci.org/intro/article_detail/cicc/24186.html}
}