Product polarization and mechanism of Li + HF(v=0, j=0) → LiF(v', j') + H collision reaction

A state-to-state dynamics analysis for the Li+HF(v=0,j=0)→LiF(v’,j’)+H collision reaction has been performed through quasiclassical trajectory(QCT)calculations.It is found that the differential cross section(DCS)of the LiF products from the title reaction is preferentially backward scattering for v=0,yet forward scattering for v=1 and 2.For v=3,the DCS exhibits forward,backward,and sideways scatterings.The variation of the internuclear distances and angles along the propagation time reveals that more than 99.08%of reaction trajectories undergo the direct reaction mechanism.The values of the polarization parameters a{1}1and a{2}0demonstrate that the product rotational angular moment j’ is not only aligned perpendicular to the reagent relative velocity vector,but also oriented along the negative y axis.These product polarization results agree well with the recent quantum mechanical studies.The mechanism of these results was proposed and discussed in detail.