IFIBA 22255
INSTITUTO DE FISICA DE BUENOS AIRES
Unidad Ejecutora - UE
artículos
Título:
Relationships between Cumulant and Spin-Density Matrices: Application to the Decomposition of Spin
Autor/es:
A. TORRE, D. R. ALCOBA, L. LAIN, R. C. BOCHICCHIO
Revista:
JOURNAL OF PHYSICAL CHEMISTRY A
Editorial:
AMER CHEMICAL SOC
Referencias:
Año: 2010 vol. 114 p. 2344 - 2349
ISSN:
1089-5639
Resumen:
This paper reports the derivation of a relationship between some elements of the cumulant matrix of the second-order reduced density matrix and the elements of the spin-density matrix. This relationship turns out to be very useful to determine local spins through the partitioning of the spin expectation value 〈S2〉 of an N-electron system. The procedure enables expression of both one- and two-center contributions only in terms of one-electron matrix elements, the elements of the spin-density matrix. We report numerical determinations of local spins in the Hilbert space of atomic orbitals in selected molecules and radicals in triplet and doublet states.
