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.
|Number of pages||3|
|Journal||Journal of Chemical Physics|
|Publication status||Published - 1984|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics