Quantum dynamics study of the X + F 2 and F + XF (X = Mu, H, and D) reactions
Abstract
Quantum reactive scattering calculations for the X + F 2 → XF + F (X = Mu, H and D) and F + XF → FX + F (X = Mu and H) reactions were performed on a global potential energy surface developed at an ab initio multi-reference configuration interaction level. Rate constants for the former reaction were estimated with the J-shifting approximation and compared to previous experimental measurements. A strongly curved behavior observed in the experimental Arrhenius plot was reproduced by the present quantum calculation at a fairly good level. The calculated reaction probabilities for the Mu-exchange reaction show sharp resonance structures around the asymptotic levels. It has been found that the observed resonances are mainly associated with the F⋯MuF complex. Due to the strong coupling between resonance effects and tunneling effects in this heavy-light-heavy system, it is found that the reaction probability is significantly enhanced around the threshold energy.
- Publication:
-
Chemical Physics
- Pub Date:
- November 2011
- DOI:
- 10.1016/j.chemphys.2011.10.007
- Bibcode:
- 2011CP....390...60T