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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry