The HSAB principle from a finite temperature grand‑canonical perspective
| Author | dc.contributor.author | Miranda Quintana, Ramón | |
| Author | dc.contributor.author | Kim, Taewon David | |
| Author | dc.contributor.author | Cárdenas Valencia, Carlos | |
| Author | dc.contributor.author | Ayers, Paul W. | |
| Admission date | dc.date.accessioned | 2018-06-18T14:25:07Z | |
| Available date | dc.date.available | 2018-06-18T14:25:07Z | |
| Publication date | dc.date.issued | 2017 | |
| Cita de ítem | dc.identifier.citation | Theor Chem Acc (2017) 136:135 | es_ES |
| Identifier | dc.identifier.other | 10.1007/s00214-017-2167-y | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/148938 | |
| Abstract | dc.description.abstract | We provide a new proof for Pearson’s hard/ soft acid/base (HSAB) principle. Unlike alternative proofs, we do not presuppose a simplified parabolic dependence on the energy of the system with respect to changes in its number of electrons. Instead, we use the more physically grounded finite-temperature formulation of the grand-canonical ensemble. We show that under the usual assumptions regarding the chemical potentials and hardnesses of the involved species, the HSAB rule holds for a wide range of temperatures. | es_ES |
| Patrocinador | dc.description.sponsorship | FONDECYT (Grant 1140313), Financiamiento Basal para Centros Científicos y Tecnológicos de Excelencia-FB0807, and Project RC-130006 CILIS, Granted by the Fondo de Innovación para la Competitividad del Ministerio de Economía, Fomento y Turismo de Chile. | es_ES |
| Lenguage | dc.language.iso | en | es_ES |
| Publisher | dc.publisher | Springer | es_ES |
| 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 | Theoretical Chemistry Accounts | es_ES |
| Keywords | dc.subject | Conceptual DFT | es_ES |
| Keywords | dc.subject | Hard / soft acid / base principle | es_ES |
| Keywords | dc.subject | Finite temperature | es_ES |
| Keywords | dc.subject | Grand canonical ensemble | es_ES |
| Título | dc.title | The HSAB principle from a finite temperature grand‑canonical perspective | es_ES |
| Document type | dc.type | Artículo de revista | es_ES |
| dcterms.accessRights | dcterms.accessRights | Acceso abierto | |
| Cataloguer | uchile.catalogador | tjn | es_ES |
| Indexation | uchile.index | Artículo de publicación ISI | es_ES |
| Indexation | uchile.index | Artículo de publicación SCOPUS |
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Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile