INVESTIGADORES
ALCOBA Diego Ricardo
artículos
Título:
Covalent bond orders revisited: the open-shell case
Autor/es:
D.R. ALCOBA; R.C. BOCHICCHIO; L. LAIN; A. TORRE
Revista:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Editorial:
RSC Publishing
Referencias:
Lugar: Cambridge; Año: 2008 vol. 10 p. 5144 - 5146
ISSN:
1463-9076
Resumen:
This article states the concept of covalent bond order for open-shell systems from the invariance properties of the first- and second-order reduced density matrices for all the components of a multiplet state. A general bond order definition is formulated in the framework of the electronic population analyses in the Hilbert space of atomic orbitals.
