ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
The accuracy of a new effective one-body potential is assessed by the study of the electronic structure of atoms from He to Kr. The exchange part of this potential is obtained from a local approximation. Several simplified representations of the electronic density which lead to analytic Coulomb potentials are tested. It is shown that the introduction of the shell structure of the density is necessary, at least for third row atoms. The screening parameters of the potential are variationally optimized with respect to the total energy of the atom. With the most elaborate form of the Coulomb potential which contains one screening parameter for each shell, the comparison of the results with exact Hartree-Fock calculations is very promising. The relative difference is on the order of 10-5 for the total energy and on the order of 10-2 for the orbital energies. Multiplet splitting is reproduced accurately and F- is predicted to be stable (in contrast some others local potentials) by an amount of 0.046 a.u., compared with 0.050 a.u. for an exact Hartree-Fock calculation.
Zusätzliches Material:
1 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560190520
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