Resultant entropy/information, phase/entropy continuity and bond multiplicities in degenerate electronic states

2015
journal article
article
7
cris.lastimport.scopus2024-04-24T03:32:03Z
cris.lastimport.wos2024-04-09T21:56:52Z
dc.abstract.enThe probability and phase/current facets of electronic states generate the classical and nonclassical information terms, respectively. The current-related supplements of the classical information measures and continuity equations for these degrees-of-freedom are summarized. The continuity of the resultant quantum entropy is also explored. This thermodynamic-like description is applied to discuss the temporal aspect of the promolecule-to-molecule transition in H+2. The Wiberg-type bond multiplicity concept is extended to cover the degenerate electronic states. They generally exhibit finite spatial phases and hence nonvanishing electronic currents, and thus also nonzero nonclassical contributions to the resultant content of the state entropy/information. Illustrative example of the excited configurations in the π-electron ring of benzene is investigated using the complex framework of the (ground-state equivalent) molecular orbitals in Hückel approximation. To validate these generalized concepts, correlations between the π-bond orders/multiplicities and orbital excitation energies are explored.pl
dc.affiliationWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiegopl
dc.contributor.authorNalewajski, Roman - 130874 pl
dc.date.accession2019-04-26pl
dc.date.accessioned2015-07-02T12:27:11Z
dc.date.available2015-07-02T12:27:11Z
dc.date.issued2015pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.number4pl
dc.description.physical1126-1161pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume53pl
dc.identifier.doi10.1007/s10910-014-0468-0pl
dc.identifier.eissn1572-8897pl
dc.identifier.issn0259-9791pl
dc.identifier.projectROD UJ / Ppl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/11264
dc.identifier.weblinkhttps://link.springer.com/content/pdf/10.1007%2Fs10910-014-0468-0.pdfpl
dc.languageengpl
dc.language.containerengpl
dc.rightsUdzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa*
dc.rights.licenceCC-BY
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/legalcode.pl*
dc.share.typeinne
dc.subtypeArticlepl
dc.titleResultant entropy/information, phase/entropy continuity and bond multiplicities in degenerate electronic statespl
dc.title.journalJournal of Mathematical Chemistrypl
dc.typeJournalArticlepl
dspace.entity.typePublication
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