ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
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