The flux-flux autocorrelation function (FFAF) method for the calculation of thermal rate constants is extended through a semiclassical procedure to be applicable to systems comprised of many atoms. The SCFFAF procedure realized relies on a multilevel description of the dynamics of chemical reactions. As is seen from the Arrhenius relation, the accurate determination of the activation energy is extremely important for a realistic description of the thermal rate constants. In accordance with this principle, the activation energies of the reactions considered were determined with the G2/MP2 extrapolation procedure.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry