Path-dependency of energy decomposition analysis & the elusive nature of bonding
| Autor: | Jordi Poater, Cina Foroutan-Nejad, Diego M. Andrada, Miquel Solà |
|---|---|
| Přispěvatelé: | Agencia Estatal de Investigación |
| Rok vydání: | 2022 |
| Předmět: |
Physics
General Physics and Astronomy Decomposition analysis Chemistry Physical and theoretical Grey zone symbols.namesake Pauli exclusion principle Path dependency Path (graph theory) symbols Symmetry point group Statistical physics Physical and Theoretical Chemistry Energy (signal processing) Fisicoquímica |
| Zdroj: | Physical Chemistry Chemical Physics, 2022, vol. 24, p. 2344-2348 Articles publicats (D-Q) Poater i Teixidor, Jordi Andrada, Diego M. Solà i Puig, Miquel Foroutan-Nejad, Cina 2022 Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding Physical Chemistry Chemical Physics 24 2344 2348 DUGiDocs – Universitat de Girona instname |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/d1cp04135e |
| Popis: | Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with D2h symmetry point group. For each system, we computed EDA components from nine different pathways and numerically showed that the relative magnitudes of the components differ substantially from one path to the other. Not surprisingly, yet unfortunately, the most significant variations in the relative magnitudes of the EDA components appear in the case of species with bonds within the grey zone of covalency and ionicity. We further discussed that the role of anions and their effect on arbitrary Pauli repulsion energy components affects the nature of bonding defined by EDA. The outcome variation by the selected partitioning scheme of EDA might bring arbitrariness when a careful comparison is overlooked J.P. and M.S. thank the Ministerio de Economía y Competitividad (MINECO) of Spain (projects CTQ2017-85341-P, PID2020-113711GB-I00, PID-2019-106830GB-I00 and MDM2017-0767) and the Generalitat de Catalunya (2017SGR39 and 2017SGR348). D.M.A. thanks ERC StG (EU805113) and University of Saarland for financial support. CFN thanks National Science Centre, Poland 2020/39/B/ST4/02022 for partially funding this research |
| Databáze: | OpenAIRE |
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