Author/Authors :
Aoiz، نويسنده , , F.J and Herrero، نويسنده , , V.J. and Sلez Rلbanos، نويسنده , , V and Tanarro، نويسنده , , I and Verdasco، نويسنده , , E، نويسنده ,
Abstract :
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.
