| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5387709 | Chemical Physics Letters | 2008 | 5 Pages |
Abstract
We report exact JÂ =Â 0 quantum reaction probability for the title reaction using a wave packet method. It is shown that the reaction is almost completely dominated by the capture of the reactants, because of its large exothermicity and barrierless nature. As a result, the integral cross section can be accurately determined by capture probabilities. The calculated quantum rate constant is in good agreement with the earlier quasi-classical trajectory results except at low temperatures. The discrepancy is discussed.
Graphical abstractQuantum integral cross section and rate constant for C + OH â H + CO reaction are reported.Download high-res image (59KB)Download full-size image
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Shi Ying Lin, Hua Guo, Pascal Honvault,