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http://hdl.handle.net/10261/72383
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dc.contributor.author | Aguado, Alfredo | - |
dc.contributor.author | Paniagua, Miguel | - |
dc.contributor.author | Lara, Manuel | - |
dc.contributor.author | Roncero, Octavio | - |
dc.date.accessioned | 2013-03-19T11:56:58Z | - |
dc.date.available | 2013-03-19T11:56:58Z | - |
dc.date.issued | 1997 | - |
dc.identifier | doi: 10.1063/1.474145 | - |
dc.identifier | issn: 0021-9606 | - |
dc.identifier.citation | Journal of Chemical Physics 107: 10085- 10095 (1997) | - |
dc.identifier.uri | http://hdl.handle.net/10261/72383 | - |
dc.description.abstract | In this work we present a new global fit for the potential energy surface of the LiFH system. This fit is an improvement of a recently published one [Aguado et al., J. Chem. Phys. 106, 1013 (1997)] for which more ab initio points have been calculated (from 644 to 2323). The reaction dynamics is studied using a time dependent treatment in reactant Jacobi coordinates in a body-fixed frame in which the internal coordinates are represented on a grid while Eulerian angles are described in a basis set. The centrifugal sudden approach is tested for total angular momentum J=5 and used to calculate the reaction cross section. The reaction cross section shows oscillations as a function of kinetic energy. This is a consequence of strong interference effects between reactant and product channels and is in agreement with the recent experimental data. © 1997 American Institute of Physics. | - |
dc.description.sponsorship | This work has been supported by DGICYT (Ministerio de Educación y Ciencia, Spain) under Grants No. PB94-0160 and No. PB95-0071 | - |
dc.language.iso | eng | - |
dc.publisher | American Institute of Physics | - |
dc.rights | openAccess | - |
dc.title | Quantum study of the Li+HF→LiF+H reaction | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1063/1.474145 | - |
dc.date.updated | 2013-03-19T11:56:58Z | - |
dc.description.version | Peer Reviewed | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
item.languageiso639-1 | en | - |
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