IFIBA 22255
INSTITUTO DE FISICA DE BUENOS AIRES
Unidad Ejecutora - UE
artículos
Título:
A decomposition of the number of effectively unpaired electrons and its physical meaning
Autor/es:
L. LAIN; A. TORRE; D.R. ALCOBA; R.C. BOCHICCHIO
Revista:
CHEMICAL PHYSICS LETTERS
Editorial:
Elsevier B.V.
Referencias:
Lugar: Amsterdam; Año: 2009 vol. 476 p. 101 - 103
ISSN:
0009-2614
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.
