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Electrophilicity kernel and its hierarchy through softness in conceptual density functional theory
Author(s) -
Putz Mihai V.,
Chattaraj Pratim K.
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24473
Subject(s) - kernel (algebra) , electrophile , density functional theory , statistical physics , context (archaeology) , hierarchy , halogen , theoretical physics , computational chemistry , physics , computer science , mathematics , chemistry , pure mathematics , geography , biochemistry , archaeology , catalysis , alkyl , organic chemistry , economics , market economy
In the context of long‐range density functional theory of softness kernel, the concepts of local and kernel electrophilicity are developed to obtain the local to global hierarchical criteria such as bilocal symmetry, asymptotic behavior, and integral local to global relationships. Further development into potential‐density dependence is also provided while considering the local plus nonlocal specification of softness kernel and the associated atomic scales for the derived kernel; local and global electrophilicity are provided whose reliability is judged through the periodical features along the periodic table especially for the alkali metal atoms and the halogen atoms. © 2013 Wiley Periodicals, Inc.