ArticleScientific reports2017
The correlation theory of the chemical bond.
Article in Scientific reports, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Localized intrinsic bond orbitals decode correlated charge migration dynamics.Chemical science · 2026Article
- Article
- Measuring correlation and entanglement between molecular orbitals on a trapped-ion quantum computer.Scientific reports · 2025Article
- Information Theory Meets Quantum Chemistry: A Review and Perspective.Entropy (Basel, Switzerland) · 2025Review
- Why are information-theoretic descriptors powerful predictors of atomic and molecular polarizabilities.Journal of molecular modeling · 2024Article
- Ab Initio Dot Structures Beyond the Lewis Picture.Molecules (Basel, Switzerland) · 2021Article
- Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer.Journal of chemical theory and computation · 2019Article
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Authors and funding
5 authors.
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Abstract
The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals. However, in the latter case, multiorbital correlations were treated only in terms of two-orbital correlations, although the structure of multiorbital correlations is far richer; and, in the case of bonds established by more than two electrons, multiorbital correlations represent a more natural point of view. Here, for the first time, we introduce the true multiorbital correlation theory, consisting of a framework for handling the structure of multiorbital correlations, a toolbox of true multiorbital correlation measures, and the formulation of the multiorbital correlation clustering, together with an algorithm for obtaining that. These make it possible to characterise quantitatively, how well a bonding picture describes the chemical system. As proof of concept, we apply the theory for the investigation of the bond structures of several molecules. We show that the non-existence of well-defined multiorbital correlation clustering provides a reason for debated bonding picture.
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