ArticleThe journal of physical chemistry. A2023
Analysis of Bonding by Quantum Chemistry─Resolving Delocalization Stabilization in a Mechanistic Basis and New Hückel Model.
Article in The journal of physical chemistry. A, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Article
- A Quantum Mechanical MP2 Study of the Electronic Effect of Nonplanarity on the Carbon Pyramidalization of Fullerene CNanomaterials (Basel, Switzerland) · 2024Article
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Abstract
No general and unique understanding of the mechanism of covalent bonding in physical terms is provided by current computational methods or by a consensus among experts. Bonding is studied by energy decomposition analysis but may also be related to the interatomic motion of valence electrons within the molecule. This dynamical view of the mechanism of bonding is not widely appreciated. The aim here is to make it accessible by translation into a corresponding form of quantum chemical energy analysis. The interatomic electron motion is directly related to the delocalization taking place when atomic basis functions are combined into molecular orbitals. A "tribasis method" is introduced, allowing an atomic basis set to form subsets of (1) strictly localized atomic functions and (2) interatomic bridge functions which allow delocalization. Calculations can then identify ground states without (no bridge functions) and with delocalization. The scheme is based on exact quantum mechanics but demonstrated by a minimal basis treatment of H
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