Quasiclassical dynamics of light + heavy-heavy atom reactions: the reaction X + F₂ → XF + F (X = Mu, H, D, T)

Abstract

Quasiclassical trajectory calculations have been carried out for the collinear reaction X + F₂(v = 0, 1) → XF + F (X = Mu, H, D, T) using the best extended LEPS surface No II of Jonathan et al.. The behaviour of individual trajectories has been used to find the regions of the potential surface that are important for determining the total reaction probability. The bottleneck close to the saddle point and repulsive wall of the exit valley are found to be the important dynamical regions of the surface. Comparison is made with other quasiclassical calculations for light + heavy-heavy atom reactions and with quantum calculations.