Artículos de revistas
A decomposition of the number of effectively unpaired electrons and its physical meaning
Fecha
2009-06Registro en:
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
0009-2614
CONICET Digital
CONICET
Autor
Lain, Luis
Torre, Alicia
Alcoba, Diego Ricardo
Bochicchio, Roberto Carlos
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.