Reaction rate constants and kinetic isotope effects for the gas-phase reaction A + HBr→AH+Br, where A can be H, D, or Mu, have been studied using variational transition state theory with semiclassical tunneling on two semiempirical potential energy surfaces and a new ab initio surface. The rate constants and kinetic isotope effects are compared to experimental results. This comparison is used to test the potential energy surfaces, to determine which regions of the potential energy surface control the reaction rates and the kinetic isotope effects, and to learn whether or not any of the potential energy surfaces is accurate for a wide enough range of features to predict both the reaction rate constants and the kinetic isotope effects for this chemical system.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Nuclear and High Energy Physics
- Condensed Matter Physics
- Physical and Theoretical Chemistry