- Author
-
Moskaleva, L. V.
|
Lin, M. C.
- Title
- Computational Study of the Kinetics and Mechanisms for the Reaction of H Atoms with c-C5H6.
- Coporate
- Emory Univ., Atlanta, GA
- Book or Conf
- Combustion Institute, Symposium (International) on Combustion, 29th. Proceedings. Volume 29. Part 1. July 21-25, 2002,
Combustion Institute, Pittsburgh, PA,
Sapporo, Japan,
Chen, J. H.; Colket, M. D., Editors,
1319-1327 p.,
2002
- Keywords
-
combustion
|
kinetics
|
reaction kinetics
- Identifiers
- potential energy surface (PES) for reaction 2 and calculating theoretical rate constants for the overall process and for individual channels; relative energiesa (kcal/mol) of the reactants, products, and transition states involved in the c-C5H6 reaction; calculation of the rate constants; molecular and transition-state parameters used for RRKM and TST calculations; energetics and molecular parameters used in the variational RRKM calculations