Abstract
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.
Original language | English |
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Pages (from-to) | 5786-5798 |
Number of pages | 13 |
Journal | Journal of Chemical Physics |
Volume | 81 |
Issue number | 12 |
Publication status | Published - 1984 |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics