Detailed quasiclassical dynamics of the F + SiHCl multi-channel reaction

We report a detailed quasiclassical trajectory study on the F − + SiH 3 Cl multi-channel reaction using a full-dimensional ab initio analytical potential energy surface. Reaction probabilities, cross sections, initial attack and scattering angle distributions as well as product relative translational, internal, vibrational, and rotational energy distributions are obtained in the collision energy range of 1-40 kcal mol −1 for the following channels: SiH 3 F + Cl − , SiH 2 Cl − + HF, SiH 2 F − + HCl, SiH 2 FCl + H − , SiH 2 + FHCl − , and SiHFCl − + H 2 . All the channels are translationally cold indicating indirect mechanisms, except proton transfer (SiH 2 Cl − + HF), which shows mixed direct-indirect character. The angular distributions vary depending on collision energy and inversion/retention for SiH 3 F + Cl − . In the case of SiH 2 Cl − + HF front-side/back-side attack backward-forward/forward scattering preference is found at low/high collision energy. SiH 2 F − + HCl is formed with isotropic scattering and the preferred angle of attack is similar to the SiH 3 F + Cl − channel. SiH 2 FCl + H − /SiH 2 + FHCl − favors back-side attack and isotropic/backward scattering, whereas SiHFCl − + H 2 does not show significant angular preference. Quasiclassical trajectory computations on a high-level ab initio full-dimensional potential energy surface reveal the angular and product-energy distributions for the different channels of the F − + SiH 3 Cl reaction.