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Título: | Quantum study of the Li+HF→LiF+H reaction |
Autor: | Aguado, Alfredo CSIC ORCID; Paniagua, Miguel; Lara, Manuel; Roncero, Octavio CSIC ORCID | Fecha de publicación: | 1997 | Editor: | American Institute of Physics | Citación: | Journal of Chemical Physics 107: 10085- 10095 (1997) | Resumen: | 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. | URI: | http://hdl.handle.net/10261/72383 | DOI: | 10.1063/1.474145 | Identificadores: | doi: 10.1063/1.474145 issn: 0021-9606 |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
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Aguado.pdf | 498,47 kB | Adobe PDF | Visualizar/Abrir |
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