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DC Field | Value | Language |
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dc.contributor.author | López Rodríguez, José Manuel | cat |
dc.contributor.author | Alonso, J. A. (Julio A.), 1948- | cat |
dc.contributor.author | March, Norman H. (Norman Henry), 1927- | cat |
dc.contributor.author | Garcias, Francisca | cat |
dc.contributor.author | Barranco Gómez, Manuel | cat |
dc.date.accessioned | 2009-10-29T10:23:57Z | - |
dc.date.available | 2009-10-29T10:23:57Z | - |
dc.date.issued | 1994 | cat |
dc.identifier.issn | 0163-1829 | cat |
dc.identifier.uri | http://hdl.handle.net/2445/9868 | - |
dc.description.abstract | Using the extended Thomas-Fermi version of density-functional theory (DFT), calculations are presented for the barrier for the reaction Na20++Na20+¿Na402+. The deviation from the simple Coulomb barrier is shown to be proportional to the electron density at the bond midpoint of the supermolecule (Na20+)2. An extension of conventional quantum-chemical studies of homonuclear diatomic molecular ions is then effected to apply to the supermolecular ions of the alkali metals. This then allows the Na results to be utilized to make semiquantitative predictions of position and height of the maximum of the fusion barrier for other alkali clusters. These predictions are confirmed by means of similar DFT calculations for the K clusters. | eng |
dc.format.extent | 5 p. | cat |
dc.format.mimetype | application/pdf | eng |
dc.language.iso | eng | eng |
dc.publisher | The American Physical Society | eng |
dc.relation.isformatof | Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.49.5565 | cat |
dc.relation.ispartof | Physical Review B, 1994, vol. 49, núm. 8, p. 5565-5569. | eng |
dc.relation.uri | http://dx.doi.org/10.1103/PhysRevB.49.5565 | - |
dc.rights | (c) The American Physical Society, 1994 | eng |
dc.source | Articles publicats en revistes (Física Quàntica i Astrofísica) | - |
dc.subject.classification | Microagregats | cat |
dc.subject.classification | Forces intermoleculars | cat |
dc.subject.classification | Teoria del funcional de densitat | cat |
dc.subject.classification | Metalls alcalins | cat |
dc.subject.other | Microclusters | eng |
dc.subject.other | Intermolecular forces | eng |
dc.subject.other | Density functional theory | - |
dc.subject.other | Alkali metals | - |
dc.title | Barrier for the reaction X20+ + X20+ -> X402+ in alkali-metal clusters related to electron density at the bond midpoint of the supermolecule (X20+)2 | eng |
dc.type | info:eu-repo/semantics/article | eng |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 79385 | cat |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Física Quàntica i Astrofísica) |
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