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Theory of non-local (pair site) reactivity from model static-density response functions
Uppsala University.
Uppsala University.
Uppsala University.
Uppsala University.
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1998 (English)In: THEORETICAL CHEMISTRY ACCOUNTS, ISSN 1432-881X, Vol. 99, no 3, 183-191 p.Article in journal (Other scientific) Published
Abstract [en]

Activation is a fundamental and well-known concept in chemistry, It may be qualitatively, defined as an increase in the chemical reactivity pattern of a molecule at a given site k when the system is locally perturbed at a different site l, say. This exter

Place, publisher, year, edition, pages
SPRINGER VERLAG , 1998. Vol. 99, no 3, 183-191 p.
Keyword [en]
chemical reactivity; density functional; non-local reactivity; response function; CN; cyanide ion reactivity; TRANSITION-STATE; FUKUI FUNCTION; HARDNESS; SOFTNESS; ELECTRONEGATIVITY; PARAMETERS; PRINCIPLE
Identifiers
URN: urn:nbn:se:uu:diva-71131OAI: oai:DiVA.org:uu-71131DiVA: diva2:99042
Note
Addresses: Tapia O, Univ Uppsala, Dept Phys Chem, Box 532, S-75121 Uppsala, Sweden. Univ Uppsala, Dept Phys Chem, S-75121 Uppsala, Sweden. Univ Jaume I, Dept Ciencias Expt, E-12080 Castello, Spain. Univ F Santa Maria, Fac Ciencia, Valparaiso, Chile.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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