Dynamical properties and thermal rate coefficients for the Na + HF reaction using genetic algorithm

摘要

The genetic algorithm optimization technique (GAOT) was used to build a new potential energy surface (PES) to the Na + HF → NaF + H reaction. Quasi- Classical Trajectories and Transition State Theory methods were used to obtain the dynamical properties and thermal rate coefficients (TRCs), respectively, of this new PES. These features were compared with the dynamical properties and TRCs available in the literature. It was found that the GAOT PES agrees very well with other PESs, in which the maximum difference found is smaller than 1.0 ?2 for the cross-sections. These results endow the GAOT approach as a method to build PESs of reactive scattering processes.