Hyperquantization algorithm. II. Implementation for the F+H-2 reaction dynamics including open-shell and spin-orbit interactions

摘要

This work focuses on numerical aspects and performances of the hyperquantization algorithm, presented in the preceding paper, for a prototypical atom-diatom reaction. Here we provide also the extensions which allow the treatment of excited electronic surfaces. Test calculations have been carried out on the reaction F+H-2 at a total nuclear angular momentum equal to zero, the fine structure of the fluorine atom being also explicitly taken into account. 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 strong triatomic interaction region. (C) 1998 American Institute of Physics. [S0021-9606(98)01834-0]. [References: 45]