The correlation theory of the chemical bond

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-orb...

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Autores principales:	Szilárd Szalay, Gergely Barcza, Tibor Szilvási, Libor Veis, Örs Legeza
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/4129f7c11e3a4a54ab02131bb57134d3
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spelling	oai:doaj.org-article:4129f7c11e3a4a54ab02131bb57134d32021-12-02T16:06:20ZThe correlation theory of the chemical bond10.1038/s41598-017-02447-z2045-2322https://doaj.org/article/4129f7c11e3a4a54ab02131bb57134d32017-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-02447-zhttps://doaj.org/toc/2045-2322Abstract 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.Szilárd SzalayGergely BarczaTibor SzilvásiLibor VeisÖrs LegezaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-10 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Szilárd Szalay Gergely Barcza Tibor Szilvási Libor Veis Örs Legeza The correlation theory of the chemical bond
description	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.
format	article
author	Szilárd Szalay Gergely Barcza Tibor Szilvási Libor Veis Örs Legeza
author_facet	Szilárd Szalay Gergely Barcza Tibor Szilvási Libor Veis Örs Legeza
author_sort	Szilárd Szalay
title	The correlation theory of the chemical bond
title_short	The correlation theory of the chemical bond
title_full	The correlation theory of the chemical bond
title_fullStr	The correlation theory of the chemical bond
title_full_unstemmed	The correlation theory of the chemical bond
title_sort	correlation theory of the chemical bond
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/4129f7c11e3a4a54ab02131bb57134d3
work_keys_str_mv	AT szilardszalay thecorrelationtheoryofthechemicalbond AT gergelybarcza thecorrelationtheoryofthechemicalbond AT tiborszilvasi thecorrelationtheoryofthechemicalbond AT liborveis thecorrelationtheoryofthechemicalbond AT orslegeza thecorrelationtheoryofthechemicalbond AT szilardszalay correlationtheoryofthechemicalbond AT gergelybarcza correlationtheoryofthechemicalbond AT tiborszilvasi correlationtheoryofthechemicalbond AT liborveis correlationtheoryofthechemicalbond AT orslegeza correlationtheoryofthechemicalbond
_version_	1718385017962364928

The correlation theory of the chemical bond

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