Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 10, Issue 36, Pages 5591-5598Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b802966k
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Funding
- the Department of Science and Technology (DST)
- the Government of India
- DST, Govt. of India [SR/S1/PC-28/2004]
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The broader applicability of local hardness, [eta((r) over bar)] as a reliable intermolecular reactivity descriptor primarily depends on the removal of its 1/N (N, total number of electrons of the system) dependence. In this article an attempt is made to illustrate the problem of evaluating eta((r) over bar) by using rho(r) ( the electron density) or Nf((r) over bar) (Fukui function multiplied by N) as composite functions and a scheme is proposed to evaluate the local hardness values.
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