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

Abstract

The vector correlations in the reaction F+H2 (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 1.0eV. The potential distribution P(θr) to angles between k and j′, the distribution P(ør) 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+H2 reaction is discussed in detail. The results suggest that the different vibrational and rotational quantum states of H2 have different influences on the product polarization.