Isotope effects in the reaction X + F2 → XF + F (X=Mu, H, D, T): a quantum mechanical and information theoretic investigation

Collinear (1D) reaction probabilities have been calculated for the reaction X + F2 → XF (X = Mu, H, D, T) by the state path sum method. A rotated-Morse cubic-spine representation of the best extended LEPS surface no. II of Jonathan et al. (1972) is used. The most populated product state increases as X changes from Mu to T; at the same time, the vibrational distribution becomes narrower. 1 D rate constants and activation energies have also been calculated. The 1 D reaction probabilities have been transformed into three dimensional (3D) vibrotational product distributions by an information theoretic synthesis. The method used is that of Bernstein and Levine, together with a constraint to account for angular momentum transfer. The results are in good agreement with experimental information for the Mu and H reactions. There are some significant differences between these results and those of other theoretical investigations for the D reaction. (Auth.)