Comparison of experimental time-of-flight spectra of the HF products from the F+H2 reaction with exact quantum mechanical calculations.
High resolution HF product time-of-flight spectra measured for the reactive scattering of F atoms from n-H2(p-H2) molecules at collision energies between 69 and 81 meV are compared with exact coupled-channel quantum mechanical calculations based on the Stark-Werner ab initio ground state potential energy surface. Excellent agreement between the experimental and computed rotational distributions is found for the HF product vibrational states v'=1 and v'=2. For the v'=3 vibrational state the agreement, however, is less satisfactory, especially for the reaction with p-H2. The results for v'=1 and v'=2 confirm that the reaction dynamics for these product states is accurately described by the ground electronic state 1 (2)A' potential energy surface. The deviations for HF(v'=3, j' > or =2) are attributed to an enhancement of the reaction resulting from the 25% fraction of excited ((2)P(12)) fluorine atoms in the reactant beam.
Rusin
Lev Yu
LY
Institute of Energy Problems of Chemical Physics, Russia Academy of Sciences, Leninskiî prospect 38, Building 2, Moscow 119334, Russia. rusin@chph.ras.ru
Sevryuk
Mikhail B
MB
Toennies
J Peter
JP