Simple view
Full metadata view
Authors
Statistics
Use of Harriman’s construction in determining molecular equilibrium states
density-constrained principles
electronic structure theory
entropic principles for molecules
Harriman-Zumbach-Maschke construction
nonclassical information measures
information equilibrium states
Information-theoretic description of the electron probabilities and cur- rents in molecules is extended to cover the complex amplitudes (wave functions) of quantummechanics.TheclassicalinformationmeasuresofFisherandShannon,dueto the probability/density distributions themselves, are supplemented by the nonclassical terms generated by the wave-function phase or the associated probability current. The previous one-electron development in such an entropic perspective on the molecular electronic structure is extended to cover N-electron states by adopting the Harriman- type framework of equidensity orbitals. This analysis emphasizes the phase part of electronic states, which generates the probability-current density and the associated non-classical entropy contributions, which allow one to distinguish the information content of states generating the same electron density and differing in their current composition. A complementary character of the Fisher and Shannon information measures is explored in the associated vertical (density-constrained) information principles, for determining the equilibrium state corresponding to the fixed ground-state electron density. It is argued that the lowest “thermodynamic” state generally differs from the true ground state of the system, by exhibiting the space-dependent phase and hence also the non-vanishing probability current, linked to the system electron distribution.
cris.lastimport.wos | 2024-04-09T19:37:27Z | |
dc.abstract.en | Information-theoretic description of the electron probabilities and cur- rents in molecules is extended to cover the complex amplitudes (wave functions) of quantummechanics.TheclassicalinformationmeasuresofFisherandShannon,dueto the probability/density distributions themselves, are supplemented by the nonclassical terms generated by the wave-function phase or the associated probability current. The previous one-electron development in such an entropic perspective on the molecular electronic structure is extended to cover N-electron states by adopting the Harriman- type framework of equidensity orbitals. This analysis emphasizes the phase part of electronic states, which generates the probability-current density and the associated non-classical entropy contributions, which allow one to distinguish the information content of states generating the same electron density and differing in their current composition. A complementary character of the Fisher and Shannon information measures is explored in the associated vertical (density-constrained) information principles, for determining the equilibrium state corresponding to the fixed ground-state electron density. It is argued that the lowest “thermodynamic” state generally differs from the true ground state of the system, by exhibiting the space-dependent phase and hence also the non-vanishing probability current, linked to the system electron distribution. | pl |
dc.affiliation | Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego | pl |
dc.contributor.author | Nalewajski, Roman - 130874 | pl |
dc.date.accession | 2019-02-06 | pl |
dc.date.accessioned | 2015-05-13T06:34:49Z | |
dc.date.available | 2015-05-13T06:34:49Z | |
dc.date.issued | 2013 | pl |
dc.date.openaccess | 0 | |
dc.description.accesstime | w momencie opublikowania | |
dc.description.number | 1 | pl |
dc.description.physical | 369-381 | pl |
dc.description.version | ostateczna wersja wydawcy | |
dc.description.volume | 51 | pl |
dc.identifier.doi | 10.1007/s10910-012-0088-5 | 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/6928 | |
dc.identifier.weblink | https://link.springer.com/content/pdf/10.1007%2Fs10910-012-0088-5.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 | density-constrained principles | pl |
dc.subject.en | electronic structure theory | pl |
dc.subject.en | entropic principles for molecules | pl |
dc.subject.en | Harriman-Zumbach-Maschke construction | pl |
dc.subject.en | nonclassical information measures | pl |
dc.subject.en | information equilibrium states | pl |
dc.subtype | Article | pl |
dc.title | Use of Harriman’s construction in determining molecular equilibrium states | pl |
dc.title.journal | Journal of Mathematical Chemistry | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |