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A separable rotation approximation for the calculation of chemical reaction rates

✍ Scribed by Steven L. Mielke; Gillian C. Lynch; Donald G. Truhlar; David W. Schwenke

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
423 KB
Volume
216
Category
Article
ISSN
0009-2614

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✦ Synopsis

We present a simple, yet remarkably accurate, approximate formula for the calculation of cumulative reaction probabilities and chemical reaction rates based on a separable-rotation approximation. The method allows a calculation of the full rate constant based on results for a single value of the total angular momentum J, and a criterion for selecting an appropriate value of J is provided. The method is tested for the D + H2 reaction by new accurate quantal calculations of the cumulative reaction probability and by comparisons employing previous accurate quanta1 calculations of rate constants. The rate constants predicted from results with a single value of J agree with full calculations to within 5% for reaction rates up to 1500 R.

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