Electron-density topology in molecular systems: Paired and unpaired densities

• Autores: Lobayan, R.M.; Bochicchio, R.C.; Lain, L.; Torre, A.
• Año de publicación: 2005
• Idioma: inglés
• Tipo de recurso: artículo
• Fuente: J Chem Phys 2005;123(14)
• Materia: Electron-density topology; Molecular systems; Population analysis; Unpaired densities; Carrier concentration; Chemical bonds; Integration; Molecules; Population statistics; Topology; Molecular dynamics
• Institución: Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales

This work studies the partitioning of the electron density into two contributions which are interpreted as the paired and the effectively unpaired electron densities. The topological features of each density field as well as of the total density are described localizing the corresponding critical points in simple selected molecules (local formalism). The results show that unpaired electron-density concentrations occur out of the topological bonding regions whereas the paired electron densities present accumulations inside those regions. A comparison of these results with those arising from population analysis techniques (nonlocal or integrated formalisms) is reported. © 2005 American Institute of Physics.
Fil:Bochicchio, R.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.