Artículo

A decomposition of the number of effectively unpaired electrons and its physical meaning

Lain, Luis; Torre, Alicia; Alcoba, Diego RicardoIcon ; Bochicchio, Roberto CarlosIcon
Fecha de publicación: 06/2009
Editorial: Elsevier Science
Revista: Chemical Physics Letters
ISSN: 0009-2614
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

We report a procedure which allows one to decompose the number of effectively unpaired electrons corresponding to an N-electron system into two components with well-defined physical meaning. One of these terms represents the number of net unpaired electrons arising from the spin. The second one accounts for the partial split of electron pairs that appears when multideterminantal correlated wave functions are used. © 2009 Elsevier B.V. All rights reserved.
Palabras clave: Effectively Unpaired Density Matrix , Cumulants , Spin Density , Electron Pairs
 
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/61369
DOI: http://dx.doi.org/10.1016/j.cplett.2009.05.071
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Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Citación
Lain, Luis; Torre, Alicia; Alcoba, Diego Ricardo; Bochicchio, Roberto Carlos; A decomposition of the number of effectively unpaired electrons and its physical meaning; Elsevier Science; Chemical Physics Letters; 476; 1-3; 6-2009; 101-103
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