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Science 24 July 1992:
Vol. 257. no. 5069, pp. 519 - 522
DOI: 10.1126/science.257.5069.519
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Articles

State-to-State Rates for the D + H2(v = 1, j = 1) rarr HD(v', j') + H Reaction: Predictions and Measurements

Daniel Neuhauser 1, Richard S. Judson 2, Donald J. Kouri 3, David E. Adelman 4, Neil E. Shafer 4, Dahv A. V. Kliner 4, and Richard N. Zare 4

1 James Franck Institute, University of Chicago, Chicago, IL 60637
2 Sandia National Laboratory, Center for Computational Engineering, Livermore, CA 94551-0969
3 Department of Chemistry and Department of Physics, University of Houston, Houston, TX 77204-5641
4 Department of Chemistry, Stanford University, Stanford, CA 94305-5080

A fully quantal wavepacket approach to reactive scattering in which the best available H3 potential energy surface was used enabled a comparison with experimentally determined rates for the D + H2(v = 1, j = 1) rarr HD(v' = 0, 1, 2; j') + H reaction at significantly higher total energies (1.4 to 2.25 electron volts) than previously possible. The theoretical results are obtained over a sufficient range of conditions that a detailed simulation of the experiment was possible, thus making this a definitive comparison of experiment and theory. Good to excellent agreement is found for the vibrational branching ratios and for the rotational distributions within each product vibrational level. However, the calculated rotational distributions are slightly hotter than the experimentally measured ones. This small discrepancy is more marked for products for which a larger fraction of the total energy appears in translation. The most likely explanation for this behavior is that refinements are needed in the potential energy surface.

Submitted on April 2, 1992
Accepted on June 16, 1992


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
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Experimental Studies and Theoretical Predictions for the H + D2 rarr > HD + D Reaction.
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Science. ISSN 0036-8075 (print), 1095-9203 (online)