Electron-density topology in molecular systems: paired and unpaired densities.
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.
Lobayan
Rosana M
RM
Departamento de Física, Facultad de Ciencias Exactas, Naturales y Agrimensura, Universidad del Nordeste, Corrientes 3400, Argentina.
Bochicchio
Roberto C
RC
Lain
Luis
L
Torre
Alicia
A