Quasiclassical trajectory study of the F + H2 system. Rate constants, kinetic isotope effects and energy partitioning among reaction products Original Research Article

Quasiclassical trajectory calculations were carried out for the reactions F + H2, F + D2, and F + HD, using two potential energy surfaces T5A and 6SEC. The results which include rate constants and kinetic isotope effects as a function of temperature, isotopic branching ratios for F + HD as a function off collision energy and the energy partitioning and vibrational state distributions of the products at room temperature, are compared with experimental data. For most of the quantities under study, the results for the 6SEC surface are in qualitative agreement with experiment, as opposed to the results for the T5A surface. The conclusions from the present study concerning the quality of the 6SEC surface are consistent with the conclusions of Aoiz et al. which are based mainly on calculations of vibrationally state resolved differential cross sections and vibrational distributions of products, for specific collision energies.