1. Comparison of transition state theory with quantum scattering theory for the reaction Li+HF→LiF+H.
- Author
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Yang, C.-Y., Klippenstein, S. J., Kress, J. D., Pack, R. T, Parker, G. A., and Laganà, A.
- Subjects
SCATTERING (Physics) ,QUANTUM theory ,LITHIUM ,HYDROGEN - Abstract
The validity of transition state theory is examined for the bimolecular reaction of Li+HF→LiF+H. Accurate three-dimensional quantum scattering theory calculations of the cumulative reaction probability are reported for energies ranging from threshold (0.255 eV) up to 0.600 eV and a total angular momentum J of 0. Transition state theory estimates of the effect of both the entrance and exit channels on the cumulative reaction probability are reported for the same energy range and J value. The transition state theory results are found to provide an accurate description of the smoothed energy dependence of the cumulative reaction probabilities with a maximum disagreement between the two calculations of about 25% arising at the highest energy considered of 0.6 eV. [ABSTRACT FROM AUTHOR]
- Published
- 1994
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