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The correlation theory of the chemical bond
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SYSNO ASEP 0474774 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title The correlation theory of the chemical bond Author(s) Szalay, S. (HU)
Barcza, G. (HU)
Szilvási, T. (HU)
Veis, Libor (UFCH-W) RID, ORCID
Legeza, Ö. (HU)Article number 2237 Source Title Scientific Reports. - : Nature Publishing Group - ISSN 2045-2322
Roč. 7, MAY 2017 (2017)Number of pages 10 s. Language eng - English Country GB - United Kingdom Keywords density matrix ; quantum chemistry ; theoretical model Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry R&D Projects GA16-12052S GA ČR - Czech Science Foundation (CSF) Method of publishing Open access Institutional support UFCH-W - RVO:61388955 UT WOS 000401754200024 EID SCOPUS 85019739295 DOI 10.1038/s41598-017-02447-z Annotation 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2018
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