Molecular fragments in density functional theory.
The second-order density functional approach to the partitioning of the molecular density of Cedillo, Chattaraj, and Parr (Int. J. Quantum Chem. 2000, 77, 403-407) is used, together with a local assumption for the function that projects the total density into its components, to show that the distribution function adopts a stockholders form, in terms of the local softness of the isolated fragments, and that the molecular Fukui function is distributed in the molecular fragments in the same proportion as the electronic density.
Departamento de Química, División de Ciencias Basicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, A. P. 55-534, México, D. F. 09340, México. jlgm@xanum.uam.mx
José L
JL
Gazquez
Andrés
A
Cedillo
Badhin
B
Gómez
Alberto
A
Vela