On quadratic bond-order decomposition within molecular orbital space

Szczepanik, Dariusz; Mrozek, Janusz

doi:10.1007/s10910-013-0169-0

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On quadratic bond-order decomposition within molecular orbital space

2013

journal article

article

10.1007/s10910-013-0169-0

Journal

Journal of Mathematical Chemistry

25

Author

Szczepanik Dariusz

Mrozek Janusz

Volume

51

Issue

6

Pages

1619-1633

ISSN

0259-9791

eISSN

1572-8897

Keywords in English

Wiberg’s index

bond order decomposition

localized orbital

molecular orbital

scattering operator

communication theory

URL

https://link.springer.com/content/pdf/10.1007%2Fs10910-013-0169-0.pdf

Access date

2019-02-06

Language

English

Container language

English

Abstract in English

A simple method of analysing and localization of canonical molecular orbitals for particular chemical bond using the MO-resolved bond-order decompo- sition scheme is presented. An alternative definition of classical bond order orbitals is provided and links to communication theory of the chemical bond are outlined and briefly discussed. The introduced procedure of decomposition of quadratic bond orders allows one to analyse two- as well as three- center chemical bonds within the framework of the same theory.

dc.abstract.en	A simple method of analysing and localization of canonical molecular orbitals for particular chemical bond using the MO-resolved bond-order decompo- sition scheme is presented. An alternative definition of classical bond order orbitals is provided and links to communication theory of the chemical bond are outlined and briefly discussed. The introduced procedure of decomposition of quadratic bond orders allows one to analyse two- as well as three- center chemical bonds within the framework of the same theory.	pl
dc.affiliation	Wydział Chemii : Zakład Metod Obliczeniowych Chemii	pl
dc.affiliation	Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego	pl
dc.contributor.author	Szczepanik, Dariusz - 141875	pl
dc.contributor.author	Mrozek, Janusz - 130781	pl
dc.date.accession	2019-02-06	pl
dc.date.accessioned	2015-01-26T14:32:48Z
dc.date.available	2015-01-26T14:32:48Z
dc.date.issued	2013	pl
dc.date.openaccess	0
dc.description.accesstime	w momencie opublikowania
dc.description.admin	[AB] Mrozek, Janusz [SAP11005372] 50000141	pl
dc.description.number	6	pl
dc.description.physical	1619-1633	pl
dc.description.points	25	pl
dc.description.version	ostateczna wersja wydawcy
dc.description.volume	51	pl
dc.identifier.doi	10.1007/s10910-013-0169-0	pl
dc.identifier.eissn	1572-8897	pl
dc.identifier.issn	0259-9791	pl
dc.identifier.project	ROD UJ / P	pl
dc.identifier.uri	http://ruj.uj.edu.pl/xmlui/handle/item/2756
dc.identifier.weblink	https://link.springer.com/content/pdf/10.1007%2Fs10910-013-0169-0.pdf	pl
dc.language	eng	pl
dc.language.container	eng	pl
dc.rights	Udzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa	*
dc.rights.licence	CC-BY
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/legalcode.pl	*
dc.share.type	inne
dc.subject.en	Wiberg’s index	pl
dc.subject.en	bond order decomposition	pl
dc.subject.en	localized orbital	pl
dc.subject.en	molecular orbital	pl
dc.subject.en	scattering operator	pl
dc.subject.en	communication theory	pl
dc.subtype	Article	pl
dc.title	On quadratic bond-order decomposition within molecular orbital space	pl
dc.title.journal	Journal of Mathematical Chemistry	pl
dc.type	JournalArticle	pl
dspace.entity.type	Publication