This work focuses on numerical aspects and performances of the hyperquantization algorithm, presented in the preceding paper, for a prototypical atom-diatom reaction. Test calculations have been carried out on the reaction F+H2. The technique presented is shown to be simple and effective for applications to reactive scattering problems, and the results are competitive with those obtained applying other current methods, especially in the triatomic interaction region.
HYPERQUANTIZATION ALGORITHM: II. IMPLEMENTATION FOR THE F + H2 REACTION DYNAMICS INCLUDING OPEN-SHELL AND SPIN-ORBIT INTERACTION
AQUILANTI, Vincenzo;CAVALLI, Simonetta;
1998
Abstract
This work focuses on numerical aspects and performances of the hyperquantization algorithm, presented in the preceding paper, for a prototypical atom-diatom reaction. Test calculations have been carried out on the reaction F+H2. The technique presented is shown to be simple and effective for applications to reactive scattering problems, and the results are competitive with those obtained applying other current methods, especially in the triatomic interaction region.File in questo prodotto:
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