dc.creator | Oña, Ofelia Beatriz | |
dc.creator | Alcoba, Diego Ricardo | |
dc.creator | Tiznado, William | |
dc.creator | Torre, Alicia | |
dc.creator | Lain, Luis | |
dc.date.accessioned | 2015-10-02T20:06:27Z | |
dc.date.accessioned | 2018-11-06T13:39:50Z | |
dc.date.available | 2015-10-02T20:06:27Z | |
dc.date.available | 2018-11-06T13:39:50Z | |
dc.date.created | 2015-10-02T20:06:27Z | |
dc.date.issued | 2013-05-05 | |
dc.identifier | Oña, Ofelia Beatriz; Alcoba, Diego Ricardo; Tiznado, William; Torre, Alicia; Lain, Luis; An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function; Wiley; International Journal of Quantum Chemistry; 113; 9; 5-5-2013; 1401-1408 | |
dc.identifier | 0020-7608 | |
dc.identifier | http://hdl.handle.net/11336/2292 | |
dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/1877891 | |
dc.description.abstract | This work proposes a new molecular orbital localization procedure. The approach is based on the decomposition of the overlap matrix in accordance with the partitioning of the three-dimensional physical space into basins with clear chemical meaning arising from the topological analysis of the electron localization function. The procedure is computationally inexpensive, provides a straightforward interpretation of the resulting orbitals in terms of their localization indices and basin occupancies, and preserves the sigma/pi-separability in planar N-electron systems. The localization algorithm is tested on selected molecular systems. | |
dc.language | eng | |
dc.publisher | Wiley | |
dc.relation | info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/qua.24332/abstract | |
dc.relation | info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/DOI:10.1002/qua.24332 | |
dc.rights | https://creativecommons.org/licenses/by-nc-sa/2.5/ar/ | |
dc.rights | info:eu-repo/semantics/restrictedAccess | |
dc.subject | LOCALIZED MOLECULAR ORBITAL | |
dc.subject | ELF | |
dc.subject | TOPOLOGICAL ANALYSIS | |
dc.subject | BASIN | |
dc.title | An Orbital Localization Criterion Based on the Topological Analysis of the Electron Localization Function | |
dc.type | Artículos de revistas | |
dc.type | Artículos de revistas | |
dc.type | Artículos de revistas | |