Theoretical study of the complex-forming CH + H2 --> CH2 + H reaction.
The complex-forming CH + H2 --> CH2 + H reaction is studied employing a recently developed global potential energy function. The reaction probability in the total angular momentum J = 0 limit is estimated with a four-atom quantum wave packet method and compared with classical trajectory and statistical theory results. The formation of complexes from different reactant internal states is also determined with wave packet calculations. While there is no barrier to reaction along the minimum energy path, we find that there are angular constraints to complex formation. Trajectory-based estimates of the low-pressure rate constants are made and compared with experimental results. We find that zero-point energy violation in the trajectories is a particularly severe problem for this reaction.
Mayneris
Jordi
J
Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA.
Saracibar
Amaia
A
Goldfield
Evelyn M
EM
Gonzalez
Miguel
M
García
Ernesto
E
Gray
Stephen K
SK