Abstract
The essential features of the potential energy surfaces governing hydrogen abstraction from formaldehyde by oxygen atom and hydroxyl radical have been characterized with ab initio multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) wave functions. The results are consistent with a very small activation energy for the OH+H2CO reaction, and an activation energy of a few kcal/mol for the O+H2CO reaction. In the transition state structure of both systems the attacking oxygen atom is nearly collinear with the attacked CH bond.
| Original language | English |
|---|---|
| Pages (from-to) | 847-850 |
| Number of pages | 4 |
| Journal | Journal of Chemical Physics |
| Volume | 81 |
| Issue number | 2 |
| 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 abstraction from aldehydes: OH+H2CO and O+H 2CO. Journal of Chemical Physics, 81(2), 847-850.