IFIBA 22255
INSTITUTO DE FISICA DE BUENOS AIRES
Unidad Ejecutora - UE
artículos
Título:
Description of local spins in the three-dimensional physical space
Autor/es:
D.R. ALCOBA; A. TORRE; L. LAIN; R.C. BOCHICCHIO
Revista:
CHEMICAL PHYSICS LETTERS
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2011 vol. 504 p. 236 - 240
ISSN:
0009-2614
Resumen:
This report describes the partitioning of the expectation value of the spin-squared operator <S^2> corresponding to an N-electron system in the three-dimensional physical space, according to the Bader and fuzzy atom approaches. Numerical determinations performed in selected open-shell systems at HartreeFock and density functional theory levels confirm the reliability of the local spins obtained. A comparison between these results and their counterpart ones arising from the partitioning in the Hilbert space is analyzed in detail.
