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Coordinate transformation methods to calculate state-to-state reaction probabilities with wave packet treatments

AutorGómez Carrasco, Susana ; Roncero, Octavio
Palabras claveLithium
Fluorine compounds
Oxygen compounds
Atom-molecule reactions
Reaction kinetics theory
[PACS] Atom and radical chemical reactions; chain reactions, molecule-molecule reactions
[PACS] State to state energy transfer in chemical reactions
Fecha de publicación1-ago-2006
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 125(5): 054102 (2006)
ResumenA procedure for the transformation from reactant to product Jacobi coordinates is proposed, which is designed for the extraction of state-to-state reaction probabilities using a time-dependent method in a body-fixed frame. The method consists of several steps which involve a negligible extra computational time as compared with the propagation. Several intermediate coordinates are used, in which the efficiency depends on the masses of the atoms involved in the reaction. A detailed study of the relative efficiency of using reactant and product Jacobi coordinates is presented for several systems, and simple arguments are found depending on the masses of the atoms involved in the reaction. It is found that the proposed method is, in general, more efficient than the use of product Jacobi coordinates, specially for nonzero total angular momentum. State-to-state reaction probabilities are obtained for Li+FH --> LiF+H and F+HO --> FH+O collisions for several total angular momenta.
Descripción14 pages, 13 figures, 2 tables, 1 appendix.-- PACS nrs.: 82.30.Cf; 82.20.Rp.
Versión del editorhttp://dx.doi.org/10.1063/1.2218337
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