info:eu-repo/semantics/article
Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions
Fecha
2007-12Registro en:
Lobayan, Rosana Maria; Bochicchio, Roberto Carlos; Lain, Luis; Torres, Alicia Ines; Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions; American Chemical Society; Journal of Physical Chemistry A; 111; 16; 12-2007; 3166-3172
1089-5639
CONICET Digital
CONICET
Autor
Lobayan, Rosana Maria
Bochicchio, Roberto Carlos
Lain, Luis
Torres, Alicia Ines
Resumen
This work carries out the study of the Laplacian field function of the electron density L(r) = -∇2ρ(r) splitted in two contributions ρ(r) = ρ(p)(r) + ρ(u)(r), which correspond to the effectively paired and effectively unpaired electron densities, respectively. The visualization of the concentration and depletion of these fields and their spatial localization show no contribution of the effectively unpaired electrons to the conventional bonding among two centers, but the field -∇2ρ(u)(r) provides an interesting structure. We also study the reliability of the information contained in the partitioning of this electron density field function for describing nonclassical bondings as the three-center two-electron ones. © 2007 American Chemical Society.