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231224s2015 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.24040
|2 doi
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|a eng
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| 100 |
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|a Vyboishchikov, Sergei F
|e verfasserin
|4 aut
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|a Modeling exact exchange potential in spherically confined atoms
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|c 2015
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 04.12.2015
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|a Date Revised 19.09.2015
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2015 Wiley Periodicals, Inc.
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|a 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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|a Journal Article
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|a Hartree-Fock theory
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|a confined atoms
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|a density-functional theory
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|a electron density
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|a exact exchange
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 36(2015), 27 vom: 15. Okt., Seite 2037-43
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:36
|g year:2015
|g number:27
|g day:15
|g month:10
|g pages:2037-43
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|u http://dx.doi.org/10.1002/jcc.24040
|3 Volltext
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