Theoretical and Experimental Rate Constants for Two Isotopic Modifications of the Reaction H + H2

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Science  20 Jul 1990:
Vol. 249, Issue 4966, pp. 269-271
DOI: 10.1126/science.249.4966.269


Theoretical rate constants for two isotopic modifications of the simplest possible chemical reaction, namely, H + D2 → HD + D and D + H2 → HD + H, are presented. Experimental results, which have previously been obtained in the higher temperature regime by a shock tube technique, are combined with lower temperature results to give an experimental determination of the rate behavior over the large temperature range ∼200 to 2000 K. It is now possible to assess the accuracy of ab initio potential energy surface calculations and to judge theoretical chemical kinetic methods.

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