Journal article
On the electronegativity nonlocality paradox
Abstract
The electronegativity equalization principle states that, in its ground state, the electronegativity of every component in a system is the same. A paradox then arises: molecular fragments that are very far apart must still have the same electronegativity, which seems to contradict the common assumption that spatially separated molecular species can be described independently. Density-functional theory provides the tools needed to analyze this …
Authors
Ayers PW
Journal
Theoretical Chemistry Accounts, Vol. 118, No. 2, pp. 371–381
Publisher
Springer Nature
Publication Date
8 2007
DOI
10.1007/s00214-007-0277-7
ISSN
1432-881X