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dc.date.accessioned | 2022-11-29T12:33:29Z | |
dc.date.available | 2022-11-29T12:33:29Z | |
dc.date.issued | 2021-02 | |
dc.identifier.uri | http://sedici.unlp.edu.ar/handle/10915/146527 | |
dc.description.abstract | Highly accurate electron affinities and ionization potentials of chemical systems were described by means of the procedure called GHV-EOM (Valdemoro et al, in Int J Quantum Chem 112:2965, 2012), which combines the G-particle-hole hypervirial (GHV) equation method (Alcoba et al, in Int J Quantum Chem 109:3178, 2009) and that of the equations-of-motion (EOM), by Simons and Smith (Simons and Smith, in J Chem Phys 58:4899, 1973). The present work improves that hybrid method by introducing the point group symmetry within its framework, providing a higher computational efficiency. We report results which show the achievements attained by using the symmetry-adapted methodology. The new formulation turns out to be particularly suitable for characterizing solid models, as cyclic one-dimensional chains. | en |
dc.format.extent | 488-504 | es |
dc.language | en | es |
dc.subject | Reduced density matrix | es |
dc.subject | Hypervirial | es |
dc.subject | Equations of motion | es |
dc.subject | Point group symmetry | es |
dc.subject | Solid model | es |
dc.title | Symmetry-adapted formulation of the hybrid treatment resulting from the G-particle-hole Hypervirial equation and equations of motion methods: a procedure for modeling solids | en |
dc.type | Articulo | es |
sedici.identifier.other | doi:10.1007/s10910-020-01208-0 | es |
sedici.identifier.issn | 0259-9791 | es |
sedici.identifier.issn | 1572-8897 | es |
sedici.creator.person | Torres Vega, Juan José | es |
sedici.creator.person | Massaccesi, Gustavo Ernesto | es |
sedici.creator.person | Ríos, Elías Daniel | es |
sedici.creator.person | Camjayi, Alberto | es |
sedici.creator.person | Torre, Alicia | es |
sedici.creator.person | Lain, Luis | es |
sedici.creator.person | Oña, Ofelia Beatriz | es |
sedici.creator.person | Tiznado, William | es |
sedici.creator.person | Alcoba, Diego Ricardo | es |
sedici.subject.materias | Física | es |
sedici.subject.materias | Química | es |
sedici.description.fulltext | true | es |
mods.originInfo.place | Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas | es |
sedici.subtype | Articulo | es |
sedici.rights.license | Creative Commons Attribution 4.0 International (CC BY 4.0) | |
sedici.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
sedici.description.peerReview | peer-review | es |
sedici.relation.journalTitle | Journal of Mathematical Chemistry | es |
sedici.relation.journalVolumeAndIssue | vol. 59, no. 2 | es |