[Show abstract][Hide abstract] ABSTRACT: The F+HD (v=0, j=0) reaction has been studied by means of quasiclassical trajectories on three potential energy surfaces at the collision energy of 1.98 kcal mol−1. Integral and differential reaction cross sections resolved into the final vibrational states have been obtained for the two isotopic arrangements HF and DF. On two of these surfaces the classical calculations yield forward scattering only for the HF product molecules exhibiting the highest vibrational excitation, in agreement with the results of a molecular beam experiment. The results are discussed in terms of the characteristics of the potential energy surfaces.

Chemical Physics Letters 08/1993; 211(1-211):72-81. DOI:10.1016/0009-2614(93)80054-S · 1.90 Impact Factor

[Show abstract][Hide abstract] ABSTRACT: Integral and differential reaction cross sections resolved in the final vibrational states of the products have been calculated for the F+H2 (D2)→HF (DF)+H (D) reactions by the method of quasi-classical trajectories (QCT) on the DMBE-5SEC potential energy surface. The results are compared to experimental measurements and to recent quantum-mechanical calculations on a related potential surface. Forward peaks appearing selectively in the HF (ν′ = 3) and DF (ν′ = 4) center of mass angular distributions and attributed to a quantum-mechanical resonance are shown to be also present in the classical calculation. However, the QCT branching ratio to the different final vibrational states is found to be in contradiction with the experimental results.

Chemical Physics Letters 03/1993; 204(3-4-204):359-368. DOI:10.1016/0009-2614(93)90022-S · 1.90 Impact Factor