Hyperquantization algorithm. II. Implementation for the F+H2 reaction dynamics including open-shell and spin-orbit interactions
| Autor: | Simonetta Cavalli, Vincenzo Aquilanti, Alessandro Volpi, Jose M. Lucas, Dario De Fazio, Xavier Giménez, Antonio Aguilar |
|---|---|
| Rok vydání: | 1998 |
| Předmět: |
QUANTUM REACTIVE SCATTERING
Angular momentum Chemistry Scattering Triatomic molecule General Physics and Astronomy REACTION DYNAMICS AND KINETICS HYPERQUANTIZATION ALGORITHM Reaction dynamics Quantum mechanics Excited state Physics::Atomic and Molecular Clusters Orbit (dynamics) Physical and Theoretical Chemistry Open shell Algorithm Spin-½ |
| Zdroj: | The Journal of Chemical Physics. 109:3805-3818 |
| ISSN: | 1089-7690 0021-9606 |
| DOI: | 10.1063/1.476980 |
| Popis: | 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+H2 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|