On phases and interference of local communications in molecules

2014
journal article
article
2
cris.lastimport.wos2024-04-10T01:16:03Z
dc.abstract.enThe role of phases in local Communication Theory of the Chemical Bond is investigated. Probability amplitudes of such molecular ( fine -grained) information systems originate from the superposition principle of quantum mechanics involving the projection onto the bond system defined by the subspace of the state occupied Molecular Orbitals. They are explicitly phase -dependent, thus being capable of inter- ference effects. The phase factors of the local direct and indirect (bridge, cascade) channels are examined and the associated amplitude/probability sum rules are estab- lished. The entropic descriptors of the local channels, providing the system “covalent” (communication- noise ) and “ionic” (information- flow ) components, are investigated using prototype one -electron systems. The competition between these information- theoretic measures of the chemical bond covalency (electron delocalization) and ion- icity (electron localization) is illustrated in H + 2 and H 2.pl
dc.affiliationWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiegopl
dc.contributor.authorNalewajski, Roman - 130874 pl
dc.date.accession2019-02-14pl
dc.date.accessioned2015-06-11T06:16:27Z
dc.date.available2015-06-11T06:16:27Z
dc.date.issued2014pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.number1pl
dc.description.physical72-92pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume52pl
dc.identifier.doi10.1007/s10910-013-0246-4pl
dc.identifier.eissn1572-8897pl
dc.identifier.issn0259-9791pl
dc.identifier.projectROD UJ / Ppl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/9304
dc.identifier.weblinkhttps://link.springer.com/content/pdf/10.1007%2Fs10910-013-0246-4.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.subject.encovalent/ionic componentspl
dc.subject.eninformation theorypl
dc.subject.enamplitude phasespl
dc.subject.eninterference of communicationspl
dc.subject.enchemical bondspl
dc.subject.enlocal propagationspl
dc.subject.enentropic multiplicitiespl
dc.subject.enmolecular communicationspl
dc.subtypeArticlepl
dc.titleOn phases and interference of local communications in moleculespl
dc.title.journalJournal of Mathematical Chemistrypl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-10T01:16:03Z
dc.abstract.enpl
The role of phases in local Communication Theory of the Chemical Bond is investigated. Probability amplitudes of such molecular ( fine -grained) information systems originate from the superposition principle of quantum mechanics involving the projection onto the bond system defined by the subspace of the state occupied Molecular Orbitals. They are explicitly phase -dependent, thus being capable of inter- ference effects. The phase factors of the local direct and indirect (bridge, cascade) channels are examined and the associated amplitude/probability sum rules are estab- lished. The entropic descriptors of the local channels, providing the system “covalent” (communication- noise ) and “ionic” (information- flow ) components, are investigated using prototype one -electron systems. The competition between these information- theoretic measures of the chemical bond covalency (electron delocalization) and ion- icity (electron localization) is illustrated in H + 2 and H 2.
dc.affiliationpl
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
dc.contributor.authorpl
Nalewajski, Roman - 130874
dc.date.accessionpl
2019-02-14
dc.date.accessioned
2015-06-11T06:16:27Z
dc.date.available
2015-06-11T06:16:27Z
dc.date.issuedpl
2014
dc.date.openaccess
0
dc.description.accesstime
w momencie opublikowania
dc.description.numberpl
1
dc.description.physicalpl
72-92
dc.description.version
ostateczna wersja wydawcy
dc.description.volumepl
52
dc.identifier.doipl
10.1007/s10910-013-0246-4
dc.identifier.eissnpl
1572-8897
dc.identifier.issnpl
0259-9791
dc.identifier.projectpl
ROD UJ / P
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/9304
dc.identifier.weblinkpl
https://link.springer.com/content/pdf/10.1007%2Fs10910-013-0246-4.pdf
dc.languagepl
eng
dc.language.containerpl
eng
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.enpl
covalent/ionic components
dc.subject.enpl
information theory
dc.subject.enpl
amplitude phases
dc.subject.enpl
interference of communications
dc.subject.enpl
chemical bonds
dc.subject.enpl
local propagations
dc.subject.enpl
entropic multiplicities
dc.subject.enpl
molecular communications
dc.subtypepl
Article
dc.titlepl
On phases and interference of local communications in molecules
dc.title.journalpl
Journal of Mathematical Chemistry
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations

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