Abstract
The thermal rate coefficient for the prototype reaction H + H 2→H2 + H with zero total angular momentum is calculated by summing, averaging, and numerically integrating state-to-state reaction probabilities calculated by time-independent quantum-mechanical scattering theory. The results are very carefully converged with respect to all numerical parameters in order to provide high-precision benchmark results for confirming the accuracy of new methods and testing their efficiency.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 2040-2044 |
| Number of pages | 5 |
| Journal | The Journal of chemical physics |
| Volume | 94 |
| Issue number | 3 |
| DOIs | |
| State | Published - 1991 |