N-Dependence problem of local hardness parameter

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DC Field	Value	Language
dc.contributor.author	Roy, Ram Kinkar	-
dc.date.accessioned	2021-10-12T11:35:53Z	-
dc.date.available	2021-10-12T11:35:53Z	-
dc.date.issued	2008	-
dc.identifier.uri	https://pubs.rsc.org/en/content/articlehtml/2008/cp/b802966k	-
dc.identifier.uri	http://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/2740	-
dc.description.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.	en_US
dc.language.iso	en	en_US
dc.publisher	RSC	en_US
dc.subject	Chemistry	en_US
dc.subject	Density-functional theory (DFT)	en_US
dc.title	N-Dependence problem of local hardness parameter	en_US
dc.type	Article	en_US
Appears in Collections:	Department of Chemistry

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