IFIBA 22255
INSTITUTO DE FISICA DE BUENOS AIRES
Unidad Ejecutora - UE
artículos
Título:
A study of the relationships between unpaired electron density, spin-density and cumulant matrices
Autor/es:
L. LAIN; A. TORRE; D.R. ALCOBA; R.C. BOCHICCHIO
Revista:
THEORETICAL CHEMISTRY ACCOUNTS
Editorial:
SPRINGER
Referencias:
Lugar: Berlin; Año: 2011 vol. 128 p. 405 - 410
ISSN:
1432-881X
Resumen:
This work describes the derivation of simple relationships between the density matrix of effectively unpaired electrons and the spin-density matrix in N-electron systems. The link between both devices turns out to be the one-electron matrix arising from the diagonal contraction of the cumulant matrix corresponding to the second-order reduced density matrix. We study some features of this contracted matrix, showing its usefulness to describe the electronic correlation. Numerical determinations performed in selected systems with different spin symmetries confirm the theoretical predictions.
