Abstract
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 quantal 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 K.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 441-446 |
| Number of pages | 6 |
| Journal | Chemical Physics Letters |
| Volume | 216 |
| Issue number | 3-6 |
| DOIs | |
| State | Published - Dec 31 1993 |
Bibliographical note
Funding Information:This work wass upportedin part by the National ScienceF oundationa nd NASA.
Fingerprint
Dive into the research topics of 'A separable rotation approximation for the calculation of chemical reaction rates'. Together they form a unique fingerprint.Cite this
- APA
- Standard
- Harvard
- Vancouver
- Author
- BIBTEX
- RIS