Abstract
We report an ab initio study of hydrogen atom migration in methylenebis(oxy)H2CO2(3P2) to form triplet formic acid HCOOH (3A1). From HF, MCHF, and CI calculated energy barriers, we estimate the activation energy to be no less than 30 kcal/mol. We conclude that the hydrogen migration channel is not accessible in recent room temperature experiments on the O(3P)+H2CO reaction.
| Original language | English |
|---|---|
| Pages (from-to) | 4193-4195 |
| Number of pages | 3 |
| Journal | Journal of Chemical Physics |
| Volume | 80 |
| Issue number | 9 |
| Publication status | Published - 1984 |
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
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Dupuis, M., & Lester, W. A. (1984). Hydrogen atom migration in the oxidation of aldehydes: O( 3P)+H2CO. Journal of Chemical Physics, 80(9), 4193-4195.