Premium
Model potentials in studies of atomic electron density distribution
Author(s) -
TkaczSmiech Katarzyna,
Ptak Wieslaw S.,
Kolezynski Andrzej
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)57:6<1097::aid-qua7>3.0.co;2-o
Subject(s) - symmetry (geometry) , electron , electron density , physics , work (physics) , density functional theory , ionization , quantum mechanics , atomic physics , ionization energy , nonlinear system , chemistry , mathematics , ion , geometry
In density functional theory ( DFT ), a many‐electron problem for the electron density in atoms may be reduced, according to the Kohn‐Sham scheme, to a one‐electron problem. In the present work, a variational model is proposed which leads, within some assumptions, to the set of equations describing the change of the electron density ρ and energy ϵ during the ionization process. It is shown that the one‐electron density contributions are not necessarily spherically symmetric, but assume the symmetry which depends upon the symmetry of the positive field. A few nonspherically symmetric potentials are studied in the present article. The nonlinear differential equation for density r is formulated and solved for Coulombic, Fues‐Kratzer, and Hartmann potentials. The solutions and some particular examples are presented. © 1996 John Wiley & Sons, Inc.