Three reaction pathways in the H + HCO --> H2 + CO reaction.
We report quasiclassical trajectory calculations of the H + HCO --> H(2) + CO reaction using a recent global potential energy surface. Three microscopic pathways are identified for this reaction. One is a direct abstraction, and the others both proceed via initial formation of a long-lived complex in the H(2)CO well followed by reaction (a) over the molecular saddle point transition state or (b) via a roaming pathway previously identified for the unimolecular photodissociation reaction [Townsend et al., Science 2004, 306, 1158]. Cross sections and product internal energy distributions for each pathway are calculated for five initial collision energies.
Christoffel
Kurt M
KM
Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.
Bowman
Joel M
JM