Modeling exact exchange potential in spherically confined atoms.
J Comput Chem
; 36(27): 2037-43, 2015 Oct 15.
Article
en En
| MEDLINE
| ID: mdl-26255863
ABSTRACT
In this work, local exchange potentials corresponding to the Hartree-Fock (HF) electron density have been obtained using the Zhao-Morrison-Parr method for a number of closed-shell confined atoms and ions. The exchange potentials obtained and the resulting density were compared with those given by the Becke-Johnson (BJ) model potential. It is demonstrated that introducing a scaling factor to the BJ potential allows improving the quality of the resulting density. The optimum scaling factor increases with decreasing confinement radius. The performance of Karasiev and Ludeña's SCα-LDA method as well as of the Becke-88 exchange potential for reproducing the HF electron densities in confined atoms has been also examined.
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Bases de datos:
MEDLINE
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
J Comput Chem
Asunto de la revista:
QUIMICA
Año:
2015
Tipo del documento:
Article
País de afiliación:
España