Reactivity indices and response functions in density functional theory
| Author | dc.contributor.author | Fuentealba, | |
| Admission date | dc.date.accessioned | 2018-12-20T14:37:51Z | |
| Available date | dc.date.available | 2018-12-20T14:37:51Z | |
| Publication date | dc.date.issued | 1998 | |
| Cita de ítem | dc.identifier.citation | Journal of Molecular Structure: THEOCHEM, Volumen 433, Issue 1-3, 2018, Pages 113-118 | |
| Identifier | dc.identifier.issn | 01661280 | |
| Identifier | dc.identifier.other | 10.1016/S0166-1280(98)00017-7 | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/156721 | |
| Abstract | dc.description.abstract | The hardness and softness quantities defined in density functional theory are discussed. A new scheme to calculate the hardness and softness hierarchies without resorting to the finite difference approximation is outlined. It is based in the relationship between the hardness and softness kernels and the linear response functions. As an example, the reactivity indices are extracted from an approximated model for the linear response function. © 1998 Published by Elsevier Science B.V. All rights reserved. | |
| Lenguage | dc.language.iso | en | |
| Publisher | dc.publisher | Elsevier | |
| Type of license | dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | |
| Link to License | dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
| Source | dc.source | Journal of Molecular Structure: THEOCHEM | |
| Keywords | dc.subject | Density functional theory | |
| Keywords | dc.subject | Linear response functions | |
| Keywords | dc.subject | Softness and hardness | |
| Título | dc.title | Reactivity indices and response functions in density functional theory | |
| Document type | dc.type | Artículo de revista | |
| Cataloguer | uchile.catalogador | SCOPUS | |
| Indexation | uchile.index | Artículo de publicación SCOPUS | |
| uchile.cosecha | uchile.cosecha | SI |
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Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile