TY - JOUR
T1 - Energy Near-Degeneracy Driven Covalency Analyzed by a Two-Electron Two-Orbital Model
AU - Dolg , Michael
JO - Communications in Computational Chemistry
VL - 2
SP - 161
EP - 170
PY - 2025
DA - 2025/06
SN - 7
DO - http://doi.org/10.4208/cicc.2025.99.01
UR - https://global-sci.org/intro/article_detail/cicc/24186.html
KW - bonding, covalency, actinides, lanthanides.
AB - <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>