Effect of Reagent Vibrational and Rotational Excitation on the F+H2 Reaction: Theoretical Study of the Stereodynamics Using Quasi-Classical Trajectory Method

The vector correlations in the reaction F+H-2 (v = 0-3, j = 0-3)-> HF(v', j')+H are investigated using the quasi-classical trajectory method on the Stark-Werner potential energy surface at a collision energy of 1.0 eV. The potential distribution P(theta(r)) to angles between k and j', the distribution P(phi(r)) to dihedral angles, denoting k - k' - j' correlation and the polarization-dependent generalized differential cross sections, are calculated. The effect of reagent vibrational and rotational excitation on the F+H-2 reaction is discussed in detail. The results suggest that the different vibrational and rotational quantum states of H-2 have different influences on the product polarization.