A modified version of the electron localization function (ELF)
| Author | dc.contributor.author | Fuentealba, | |
| Admission date | dc.date.accessioned | 2018-12-20T14:37:55Z | |
| Available date | dc.date.available | 2018-12-20T14:37:55Z | |
| Publication date | dc.date.issued | 1998 | |
| Cita de ítem | dc.identifier.citation | International Journal of Quantum Chemistry, Volumen 69, Issue 4, 2018, Pages 559-565 | |
| Identifier | dc.identifier.issn | 00207608 | |
| Identifier | dc.identifier.other | 10.1002/(SICI)1097-461X(1998)69:4<559::AID-QUA13>3.0.CO;2-V | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/156739 | |
| Abstract | dc.description.abstract | Using some relationships derived from the density functional version of the virial theorem, an approximated kinetic energy density is constructed. This is used to implement a modified version of the electron localization function (ELF). Its principal differences with the original ELF are that it does not depend on the orbitals and it reduces to zero when the distance r to the nucleus goes to 0 or infinity. Otherwise, it reproduces all the properties of the ELF function. However, the conceptual interpretation of ELF as coming from the pair probability is lost. © 1998 John Wiley & Sons, Inc. | |
| Lenguage | dc.language.iso | en | |
| Publisher | dc.publisher | John Wiley and Sons Inc. | |
| 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 | International Journal of Quantum Chemistry | |
| Keywords | dc.subject | Density functional theory | |
| Keywords | dc.subject | Electron localization | |
| Título | dc.title | A modified version of the electron localization function (ELF) | |
| 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