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Title: | N-Dependence problem of local hardness parameter |
Authors: | Roy, Ram Kinkar |
Keywords: | Chemistry Density-functional theory (DFT) |
Issue Date: | 2008 |
Publisher: | RSC |
Abstract: | The broader applicability of local hardness, [η([r with combining macron])] as a reliable intermolecular reactivity descriptor primarily depends on the removal of its ugraphic, filename = b802966k-t1.gif (N, total number of electrons of the system) dependence. In this article an attempt is made to illustrate the problem of evaluating η([r with combining macron]) by using ρ(r) (the electron density) or Nf([r with combining macron]) (Fukui function multiplied by N) as composite functions and a scheme is proposed to evaluate the local hardness values. |
URI: | https://pubs.rsc.org/en/content/articlehtml/2008/cp/b802966k http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2740 |
Appears in Collections: | Department of Chemistry |
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