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dc.contributor.author | González-Sánchez, Lola | - |
dc.contributor.author | Vasyutinskii, O. | - |
dc.contributor.author | Zanchet, Alexandre | - |
dc.contributor.author | Sanz-Sanz, Cristina | - |
dc.contributor.author | Roncero, Octavio | - |
dc.date.accessioned | 2012-10-10T14:28:13Z | - |
dc.date.available | 2012-10-10T14:28:13Z | - |
dc.date.issued | 2011 | - |
dc.identifier | doi: 10.1039/c0cp02452j | - |
dc.identifier | issn: 1463-9076 | - |
dc.identifier.citation | Physical Chemistry Chemical Physics 13: 13656- 13669 (2011) | - |
dc.identifier.uri | http://hdl.handle.net/10261/57820 | - |
dc.description.abstract | A complete quantum study for the state-to-state Li + HF(v,j,m) → LiF(v′,j′,Ω′) + H reactive collisions has been performed using a wave packet method, for different initial rotational states and helicity states of the reactants. The state-to-state differential cross section has been simulated, and the polarization of products extracted. It is found that the reactivity is enhanced for nearly collinear collisions, which produces a vibrational excitation of HF, needed to overcome the late barrier. It is also found that LiF(v′ = 0) products are preferentially forward scattered, while vibrationally excited LiF(v′ = 1 and 2) are backward scattered. These results are interpreted with a simple reaction mechanism, based on the late character and bent geometry of the transition state, originating from a covalent/ionic crossing, which consists of two steps: the arrival at the transition state and the dissociation. In the first step, in order to get to the saddle point some HF vibrational excitation is required, which favors head-on collisions and therefore low values of m. In the second step a fast dissociation of H atom takes place, which is explained by the ionic Li+F -H character of the bent transition state: the FH- is repulsive making that H depart rapidly leaving a highly rotating LiF molecule. For the higher energy analyzed, where resonances slightly contribute, the orientation and alignment of product rotational states, referred to as reactants frame (with the z-axis parallel to k), are approximately constant with the scattering angle. The alignment is close to -1, showing that j′ is perpendicular to k, while starting from initial states with well defined rotational orientation, as states with pure m values, the final rotational are also oriented. It is also found that when using products frame (with the z′-axis parallel to k′) the rotational alignment and orientation of products varies a lot with the scattering angle just because the z′ axis changes from being parallel to anti-parallel to k when varying from θ = 0 to π. © the Owner Societies 2011. | - |
dc.description.sponsorship | This work has been supported by the Ministerio de Ciencia e Innovación, under grants CSD2009-00038 (programa CONSOLIDER-INGENIO 2010 entitled “Molecular Astrophysics: the Herschel and Alma era”), FIS2010-18132, CTQ2008-02578 and CTQ2007-62898, and by Comunidad Autónoma de Madrid (CAM) under Grant No. S-0505/MAT/0303. | - |
dc.language.iso | eng | - |
dc.publisher | Royal Society of Chemistry (UK) | - |
dc.rights | openAccess | - |
dc.title | Quantum stereodynamics of Li + HF reactive collisions: The role of reactants polarization on the differential cross section | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1039/c0cp02452j | - |
dc.date.updated | 2012-10-10T14:28:14Z | - |
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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