A systematic scheme is developed for the incorporation into quasiclassical trajectory (QCT) methodology of recent advances in the understanding of vibrationally adiabatic barriers in collinear atom + diatom reactions. The resulting hybrid QCT method centers on a definite set of rules for optimally combining the results of forward and reverse trajectory calculations. It is argued, and demonstrated by practical examples, that the hybrid method will give a more consistently reliable account of the threshold behavior of collinear reaction cross sections than the conventional QCT method. Extension of the method to the three dimensional F + H2 reaction gives similarly encouraging results, both for state to state reaction cross sections and for rate constants.
|Number of pages||13|
|Journal||Journal of Chemical Physics|
|Publication status||Published - 1984|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics