dc.creatorFuentealba, P.
dc.creatorMelin, Junia
dc.date.accessioned2018-12-20T14:26:48Z
dc.date.available2018-12-20T14:26:48Z
dc.date.created2018-12-20T14:26:48Z
dc.date.issued2002
dc.identifierInternational Journal of Quantum Chemistry, Volumen 90, Issue 1, 2018, Pages 334-341
dc.identifier00207608
dc.identifier10.1002/qua.994
dc.identifierhttps://repositorio.uchile.cl/handle/2250/156011
dc.description.abstractIt is shown that information theory concepts based on the Shanon entropy are useful to define indices yielding a quantitative measure of spin polarization. Numerical results for the ground state of all the atoms from He to Xe are presented. They were obtained by solving numerically the Kohn-Sham equations with two different approximations for the exchange-correlation functionals. The defined indices predict very nicely the periodical trends along the periodical table of elements. They are numerically great for atoms with the greater spin multiplicity and zero for closed-shell atoms. © 2002 Wiley Periodicals, Inc. Int. J. Quantum Chem.
dc.languageen
dc.rightshttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
dc.sourceInternational Journal of Quantum Chemistry
dc.subjectClosed-shell atoms
dc.subjectExchange-correlation functionals
dc.subjectKohn-Sham equations
dc.subjectShanon entropy
dc.titleAtomic spin-density polarization index and atomic spin-density information entropy distance
dc.typeArtículo de revista


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