Reaction cross-sections for the H+HCl(DCl) reaction: a quasiclassical trajectory study

The H+HCl and H+DCl reactions have been investigated with quasiclassical trajectory calculations performed on the ab initio G3 potential energy surface of Allison et al. [J. Phys. Chem. 100 (1996) 13575]. The cross-sections for the abstraction and exchange channels have been calculated for collision energies from threshold to 2.4 eV. The role of initial rotation and vibration on reactivity is addressed and the results are compared to experimental measurements and to previous theoretical calculations.