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Quantum study of the Li+HF→LiF+H reaction

AuthorsAguado, Alfredo ; Paniagua, Miguel; Lara, Manuel; Roncero, Octavio
Issue Date1997
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 107: 10085- 10095 (1997)
AbstractIn 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.
Identifiersdoi: 10.1063/1.474145
issn: 0021-9606
Appears in Collections:(CFMAC-IFF) Artículos
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