| 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 |