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
Link To Document :
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