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Stationarity of electron distribution in ground-state molecular systems

2013
journal article
article
10.1007/s10910-013-0153-8
Journal
Journal of Mathematical Chemistry
25
Author
Szczepanik Dariusz

Mrozek Janusz
Volume
51
Number
5
Pages
1388-1396
ISSN
0259-9791
eISSN
1572-8897
Keywords in English

stationary distribution

Markov chain

density matrix

conditional probability

natural orbital

URL
https://link.springer.com/content/pdf/10.1007%2Fs10910-013-0153-8.pdf
Access date
2019-02-06
Language
English
Journal language
English
Abstract in English

Stationarity of electron probability distribution within the resolution of atomic orbitals is considered involving some concepts from Orbital Communication Theory and the theory of Markov Processes. A new method of evaluating electron conditional probabilities based on natural orbitals is proposed and briefly discussed.

Affiliation
Wydział Chemii : Zakład Metod Obliczeniowych ChemiiWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
Scopus© citations
15
dc.abstract.enStationarity of electron probability distribution within the resolution of atomic orbitals is considered involving some concepts from Orbital Communication Theory and the theory of Markov Processes. A new method of evaluating electron conditional probabilities based on natural orbitals is proposed and briefly discussed.pl
dc.affiliationWydział Chemii : Zakład Metod Obliczeniowych Chemiipl
dc.affiliationWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiegopl
dc.contributor.authorSzczepanik, Dariusz - 141875 pl
dc.contributor.authorMrozek, Janusz - 130781 pl
dc.date.accession2019-02-06pl
dc.date.accessioned2015-01-26T14:23:30Z
dc.date.available2015-01-26T14:23:30Z
dc.date.issued2013pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.number5pl
dc.description.physical1388-1396pl
dc.description.points25pl
dc.description.versionostateczna wersja wydawcy
dc.description.volume51pl
dc.identifier.doi10.1007/s10910-013-0153-8pl
dc.identifier.eissn1572-8897pl
dc.identifier.issn0259-9791pl
dc.identifier.projectROD UJ / Ppl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/2755
dc.identifier.weblinkhttps://link.springer.com/content/pdf/10.1007%2Fs10910-013-0153-8.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.source.integratorfalse
dc.subject.enstationary distributionpl
dc.subject.enMarkov chainpl
dc.subject.endensity matrixpl
dc.subject.enconditional probabilitypl
dc.subject.ennatural orbitalpl
dc.subtypeArticlepl
dc.titleStationarity of electron distribution in ground-state molecular systemspl
dc.title.journalJournal of Mathematical Chemistrypl
dc.typeJournalArticlepl
dspace.entity.typePublication
dc.abstract.enpl
Stationarity of electron probability distribution within the resolution of atomic orbitals is considered involving some concepts from Orbital Communication Theory and the theory of Markov Processes. A new method of evaluating electron conditional probabilities based on natural orbitals is proposed and briefly discussed.
dc.affiliationpl
Wydział Chemii : Zakład Metod Obliczeniowych Chemii
dc.affiliationpl
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
dc.contributor.authorpl
Szczepanik, Dariusz - 141875
dc.contributor.authorpl
Mrozek, Janusz - 130781
dc.date.accessionpl
2019-02-06
dc.date.accessioned
2015-01-26T14:23:30Z
dc.date.available
2015-01-26T14:23:30Z
dc.date.issuedpl
2013
dc.date.openaccess
0
dc.description.accesstime
w momencie opublikowania
dc.description.numberpl
5
dc.description.physicalpl
1388-1396
dc.description.pointspl
25
dc.description.version
ostateczna wersja wydawcy
dc.description.volumepl
51
dc.identifier.doipl
10.1007/s10910-013-0153-8
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/2755
dc.identifier.weblinkpl
https://link.springer.com/content/pdf/10.1007%2Fs10910-013-0153-8.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.source.integrator
false
dc.subject.enpl
stationary distribution
dc.subject.enpl
Markov chain
dc.subject.enpl
density matrix
dc.subject.enpl
conditional probability
dc.subject.enpl
natural orbital
dc.subtypepl
Article
dc.titlepl
Stationarity of electron distribution in ground-state molecular systems
dc.title.journalpl
Journal of Mathematical Chemistry
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations
Wydział Chemii
Szczepanik, Dariusz
Mrozek, Janusz

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