The correlation theory of the chemical bond

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F17%3A00474774" target="_blank" >RIV/61388955:_____/17:00474774 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1038/s41598-017-02447-z" target="_blank" >http://dx.doi.org/10.1038/s41598-017-02447-z</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1038/s41598-017-02447-z" target="_blank" >10.1038/s41598-017-02447-z</a>

Result language
angličtina
Original language name
The correlation theory of the chemical bond
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/GA16-12052S" target="_blank" >GA16-12052S: DMRG-based externally corrected multireference coupled cluster methods</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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