Title of article
Fukui function as correlation hole
Author/Authors
Nalewajski، نويسنده , , Roman F.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2005
Pages
4
From page
335
To page
338
Abstract
The Fukui Function concept of the theory of chemical reactivity is identified as the negative asymptotic exchange-correlation hole, when one electrons wanders far away from the rest of the molecule. The appropriate two-electron measures of the electron density responses for an electrophilic, nucleophilic, and radical attacks are proposed, and the exact correspondence with the electron density of the Frontier Orbitals is established for the hypothetical Kohn–Sham system.
Journal title
Chemical Physics Letters
Serial Year
2005
Journal title
Chemical Physics Letters
Record number
1915885
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