N-Dependence problem of local hardness parameter
| 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.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.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.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 |
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