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 |
|---|---|
| Pages (from-to) | 5786-5798 |
| Number of pages | 13 |
| Journal | Journal of Chemical Physics |
| Volume | 81 |
| Issue number | 12 |
| Publication status | Published - 1984 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
An improved quasiclassical trajectory method for state to state reactive scattering cross sections and rate constants. / Ashton, C. J.; Muckerman, James; Schubert, F. E.
In: Journal of Chemical Physics, Vol. 81, No. 12, 1984, p. 5786-5798.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - An improved quasiclassical trajectory method for state to state reactive scattering cross sections and rate constants
AU - Ashton, C. J.
AU - Muckerman, James
AU - Schubert, F. E.
PY - 1984
Y1 - 1984
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0041687582&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0041687582&partnerID=8YFLogxK
M3 - Article
VL - 81
SP - 5786
EP - 5798
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 12
ER -